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

• ChemBase ID: 201428
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-5-3-4-8(6-9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m0/s1
• InChIKey: MMHODZOJDYTSBJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257338
• PubChem CID: 908835

CALCULATED PROPERTIES

• Acid pKa: 3.243666
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.035145
• LogD (pH = 7.4): -4.927998
• Log P: 1.6929123
• Molar Refractivity: 71.3247 cm^3
• Polarizability: 26.673887 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds