N-Carbobenzoxy-DL-leucine - ≥98%(HPLC) , CAS No.3588-60-1

CAS: 3588-60-1 Cat. No.: N159599 Molecular Weight: 265.31 EC Number: 856-886-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid | Bicyclo[2.2.1]hept-5-en-2-ol, endo- | FD21923 | cbz-dl-leucine | dl-Leucine, N-[(phenylmethoxy)carbonyl]- | SCHEMBL1823902 | N-(Benzyloxycarbonyl)-DL-leucine | Z285919526 | Z-D-Leucin | N-benzyloxyca

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid | Bicyclo[2.2.1]hept-5-en-2-ol, endo- | FD21923 | cbz-dl-leucine | dl-Leucine, N-[(phenylmethoxy)carbonyl]- | SCHEMBL1823902 | N-(Benzyloxycarbonyl)-DL-leucine | Z285919526 | Z-D-Leucin | N-benzyloxyca

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488188984
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188984
• Canonical Smiles: CC(C)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: 4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
• InChIKey: USPFMEKVPDBMCG-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• Isomeric SMILES: CC(C)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1
• Molecular Weight: 265.31
• Reaxy-Rn: 1386266
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1386266&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 Leucine 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: Leucine and derivatives
• Alternative Parents: Benzyloxycarbonyls Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Leucine or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Specific Rotation[α]: -5.0 to 5.0 deg(C=2, ethanol)
• Melt Point(°C): 54 °C
• Molecular Weight: 265.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 265.131 Da
• Monoisotopic Mass: 265.131 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Xiao Peng, Li Juan-Juan, Chen Wan, Pang Wei-Xin, Peng Xiao-Wan, Xie Yan, Wang Xiao-Hui, Deng Chun, Sun Chang-Yu, Liu Bei, Zhu Yu-Jie, Peng Yun-Lei, Linga Praveen, Chen Guang-Jin.  (2023)  Enhanced formation of methane hydrate from active ice with high gas uptake.  Nature Communications,  14  (1): (1-8).  [PMID:38057299] [10.1038/s41467-023-43487-6]