N-Boc-trans-4-(Fmoc-amino)-L-proline - ≥97% , CAS No.176486-63-8

CAS: 176486-63-8 Cat. No.: S134326 Molecular Weight: 452.5 EC Number: 800-773-1

GRADE & PURITY ≥97%

Synonyms

1,2-Pyrrolidinedicarboxylicacid,4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,1-(1,1-dimethylethyl)ester,(2S,4R)- | EN300-331976 | PD196576 | (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1, 2-Pyrrolidinedicarboxylicacid, 4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, 1-(1, 1-dimethylethyl)ester, (2S, 4R)- | EN300-331976 | PD196576 | (2S, 4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504761451
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761451
• Canonical Smiles: CC(C)(C)OC(=O)N1CC(CC1C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• InChIKey: UPXRTVAIJMUAQR-VFNWGFHPSA-N
• INCHI: 1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-15(12-21(27)22(28)29)26-23(30)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,21+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• WGK Germany: 3
• Molecular Weight: 452.5
• Reaxy-Rn: 14630646
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14630646&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Proline and derivatives 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: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Proline or derivatives - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

• Melt Point(°C): 199°C
• Molecular Weight: 452.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 452.195 Da
• Monoisotopic Mass: 452.195 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 728.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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