(2S)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 2378
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: N([C@H](C(=O)O)Cc1ccccc1)C(=O)NO
• Canonical SMILES: ONC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1
• InChIKey: IOFPEOPOAMOMBE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid
• Synonyms: L-[(N-Hydroxyamino)Carbonyl]Phenylalanine

Database IDs

• PubChem SID: 46508793; 160965829
• PubChem CID: 446056

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7983968
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1440202
• LogD (pH = 7.4): -2.7042477
• Log P: 0.5597344
• Molar Refractivity: 55.0014 cm^3
• Polarizability: 21.271824 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -2.23
• Solubility (Water): 1.32e+00 g/l

DETAILS

DrugBank - DB02652

Drug information: experimental