(2S)-2-amino-4-(benzyloxycarbonylamino)butanoic acid - ≥97% , CAS No.2130-77-0

CAS: 2130-77-0 Cat. No.: A631738 Molecular Weight: 252.27 PubChem CID: 53302019

GRADE & PURITY ≥97%

Synonyms

EN300-7093055 | (2S)-2-amino-4-(benzyloxycarbonylamino)butanoic acid | N-gamma-z-L-2,4-Diaminobutyric acid | DTXSID00693279 | P18608 | AKOS007930169 | MFCD08275863 | N(3)-Z-L-2,4-diaminobutyric acid | AKOS015891365 | (2S)-2-Amino-4-{[(benzyloxy)carbonyl]a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-7093055 | (2S)-2-amino-4-(benzyloxycarbonylamino)butanoic acid | N-gamma-z-L-2, 4-Diaminobutyric acid | DTXSID00693279 | P18608 | AKOS007930169 | MFCD08275863 | N(3)-Z-L-2, 4-diaminobutyric acid | AKOS015891365 | (2S)-2-Amino-4-{[(benzyloxy)carbonyl]a

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NCCC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid
• InChIKey: SDFDIECLEXOBAG-JTQLQIEISA-N
• INCHI: 1S/C12H16N2O4/c13-10(11(15)16)6-7-14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)NCC[C@@H](C(=O)O)N
• Alternate CAS: 2130-77-0
• PubChem CID: 53302019
• Molecular Weight: 252.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: L-alpha-amino acids Carbamate esters Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - L-alpha-amino acid - Carbamic acid ester - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

• Molecular Weight: 252.270 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 252.111 Da
• Monoisotopic Mass: 252.111 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 277.000
• 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