Boc-Pro-OH - ≥99% , CAS No.15761-39-4

CAS: 15761-39-4 Cat. No.: B105465 Molecular Weight: 215.25 Beilstein Registry Number: 15828 EC Number: 239-848-3

GRADE & PURITY ≥99%

Synonyms

HY-40114 | (S)-N-Boc-proline | 1-(tert-Butyl) hydrogen (S)-pyrrolidine-1,2-dicarboxylate | BocProOH | Boc-ProOH | Boc-Pro-OH | N-(TERT-BUTYLOXYCARBONYL)-D-PROLINE | tert-Butoxycarbonylproline | HMS2212B13 | BOC proline | pyrrolidine-1,2(S)-dicarboxylic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

HY-40114 | (S)-N-Boc-proline | 1-(tert-Butyl) hydrogen (S)-pyrrolidine-1, 2-dicarboxylate | BocProOH | Boc-ProOH | Boc-Pro-OH | N-(TERT-BUTYLOXYCARBONYL)-D-PROLINE | tert-Butoxycarbonylproline | HMS2212B13 | BOC proline | pyrrolidine-1, 2(S)-dicarboxylic ac

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755790
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755790
• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC1C(=O)O
• IUPAC Name: (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• InChIKey: ZQEBQGAAWMOMAI-ZETCQYMHSA-N
• INCHI: 1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O
• WGK Germany: 3
• Molecular Weight: 215.25
• Beilstein: 15828
• Reaxy-Rn: 479315
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=479315&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Pyrrolidine carboxylic acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in acetic acid.
• Sensitivity: Light & Moisture sensitive
• Specific Rotation[α]: -60 ° (C=2, AcOH)
• Melt Point(°C): 134-138°C
• Molecular Weight: 215.250 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.116 Da
• Monoisotopic Mass: 215.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiang Zhou, Fusheng Xu, Zhibing Wu, Hu Li, Song Yang.  (2019)  Heterogeneous Prolinamide-Catalyzed Atom-Economical Synthesis of β-Thioketones from Bio-Based Enones.  ACS Omega,      [PMID:31172040] [10.1021/acsomega.9b00358]

2. Haiyang Zhang, Jianping Deng.  (2016)  Helical Polymers Showing Inverse Helicity and Synergistic Effect in Chiral Catalysis: Catalytic Functionality Determining Enantioconfiguration and Helical Frameworks Providing Asymmetric Microenvironment.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  217  (7): (880-888).  [PMID:] [10.1002/macp.201500522]

3. Jiexuan Song, Haiyang Zhang, Jianping Deng.  (2015)  Optically active, magnetic microspheres: Constructed by helical substituted polyacetylene with pendent prolineamide groups and applied as catalyst for Aldol reaction.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2015.05.007]

4. Caiyu Zhang, Yang Liu, Lan He, Wei Li.  (2024)  Tandem Mass Spectrometry Approaches for Differentiation and Quantification Pidotimod and Its Three Isomers in the Gas Phase.  CHIRALITY,  36  (8): (e23699).  [PMID:39034278] [10.1002/chir.23699]

5. Dongyue Zhang, Chonglei Ren, Wantai Yang, Jianping Deng.  (2012)  Helical Polymer as Mimetic Enzyme Catalyzing Asymmetric Aldol Reaction.  MACROMOLECULAR RAPID COMMUNICATIONS,  33  (8): (652-657).  [PMID:22318956] [10.1002/marc.201100826]