2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)benzoic acid

• ChemBase ID: 200947
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: C(=O)(Nc1c(C(=O)O)cccc1)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O5/c20-15(21)12-8-4-5-9-13(12)18-17(24)19-14(16(22)23)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H,22,23)(H2,18,19,24)/t14-/m0/s1
• InChIKey: JDTDSUWLMOGBLM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)benzoic acid
• IUPAC Traditional name: 2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)benzoic acid

Database IDs

• PubChem SID: 164256857
• PubChem CID: 908673

CALCULATED PROPERTIES

• Acid pKa: 3.2034764
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.60046303
• LogD (pH = 7.4): -3.4777968
• Log P: 3.1117435
• Molar Refractivity: 86.9481 cm^3
• Polarizability: 32.52042 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds