3-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)benzoic acid

• ChemBase ID: 199083
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N2O5/c20-15(21)12-7-4-8-13(10-12)18-17(24)19-14(16(22)23)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,20,21)(H,22,23)(H2,18,19,24)/t14-/m0/s1
• InChIKey: CITKCWHCXLGAOB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)benzoic acid
• IUPAC Traditional name: 3-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)benzoic acid

Database IDs

• PubChem SID: 164254993
• PubChem CID: 907962

CALCULATED PROPERTIES

• Acid pKa: 3.2978864
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1993496
• LogD (pH = 7.4): -4.1419635
• Log P: 2.4617436
• Molar Refractivity: 86.9481 cm^3
• Polarizability: 32.518566 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