(2S)-2-(carbamoylamino)-3-phenylpropanoic acid

• ChemBase ID: 3684
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N([C@H](C(=O)O)Cc1ccccc1)C(=O)N
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)N
• InChI: InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
• InChIKey: IPWQOZCSQLTKOI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(carbamoylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(carbamoylamino)-3-phenylpropanoic acid
• Synonyms: D-[(Amino)Carbonyl]Phenylalanine; (S)-3-phenyl-2-ureidopropanoic acid; (2S)-2-[(aminocarbonyl)amino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09863543
• PubChem SID: 160967122; 46508920
• PubChem CID: 446054

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9553182
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9895086
• LogD (pH = 7.4): -2.621219
• Log P: 0.5629161
• Molar Refractivity: 53.2368 cm^3
• Polarizability: 20.598383 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.65
• LOG S: -2.05
• Solubility (Water): 1.84e+00 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.371

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

DrugBank - DB04058

Drug information: experimental