3-({[(1S)-1-carboxyethyl]carbamoyl}amino)benzoic acid

• ChemBase ID: 199649
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: C(=O)(N[C@H](C(=O)O)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H12N2O5/c1-6(9(14)15)12-11(18)13-8-4-2-3-7(5-8)10(16)17/h2-6H,1H3,(H,14,15)(H,16,17)(H2,12,13,18)/t6-/m0/s1
• InChIKey: XFNWPPOXNGUANY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255559
• PubChem CID: 5417159

CALCULATED PROPERTIES

• Acid pKa: 3.0929897
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.0962539
• LogD (pH = 7.4): -5.851507
• Log P: 0.8054172
• Molar Refractivity: 62.3291 cm^3
• Polarizability: 23.035994 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds