(2S)-2-amino-3-(4-carbamoylphenyl)propanoic acid

• ChemBase ID: 287304
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: O=C(O)[C@@H](N)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H12N2O3/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H2,12,13)(H,14,15)/t8-/m0/s1
• InChIKey: OZVAXCWACWDNIQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-carbamoylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-carbamoylphenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(4-carbamoylphenyl)propanoic acid

Database IDs

• CAS Number: 223593-04-2
• PubChem SID: 180672835
• PubChem CID: 2762272

CALCULATED PROPERTIES

• Molar Refractivity: 54.1947 cm^3
• Polarizability: 20.761137 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.8885204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3342464
• LogD (pH = 7.4): -2.3380933
• Log P: -2.334295

PROPERTIES

Product Information

• Purity: 95+%