(2R)-2-(carboxyformamido)-3-phenylpropanoic acid

• ChemBase ID: 5887
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1ccccc1C[C@H](C(=O)O)NC(=O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)O
• InChI: InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1
• InChIKey: ULQWGBCNOHBNDB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(carboxyformamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-(carboxyformamido)-3-phenylpropanoic acid
• Synonyms: N-(CARBOXYCARBONYL)-D-PHENYLALANINE

Database IDs

• PubChem SID: 160969314; 99444734
• PubChem CID: 5288998

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7882268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5261087
• LogD (pH = 7.4): -5.9296026
• Log P: 0.8560558
• Molar Refractivity: 56.355 cm^3
• Polarizability: 21.90776 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.61
• LOG S: -2.31
• Solubility (Water): 1.16e+00 g/l

DETAILS

DrugBank - DB08263

Drug information: experimental