(S)-3-(benzylamino)-2-(benzyloxycarbonylamino)propanoic acid - ≥98% , CAS No.160885-24-5

CAS: 160885-24-5 Cat. No.: S1065278 Peso molecular: 328.37 PubChem CID: 11782410

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CNCC(C(=O)O)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: (2S)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
• InChIKey: OAHOFSCUNXESMA-INIZCTEOSA-N
• INCHI: 1S/C18H20N2O4/c21-17(22)16(12-19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)CNC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
• PubChem CID: 11782410
• Peso molecular: 328.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Phenylmethylamines Benzylamines Aralkylamines Carbamate esters Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Benzylamine - Phenylmethylamine - Aralkylamine - Carbamic acid ester - Amino acid or derivatives - Amino acid - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 328.400 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 328.142 Da
• Monoisotopic Mass: 328.142 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 390.000
• 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