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

• ChemBase ID: 199464
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O5/c1-3-8(2)11(13(19)20)16-14(21)15-10-6-4-5-9(7-10)12(17)18/h4-8,11H,3H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t8?,11-/m0/s1
• InChIKey: MTEYIMMMGHLDNK-LYNSQETBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255374
• PubChem CID: 16399407

CALCULATED PROPERTIES

• Acid pKa: 3.3069391
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5121518
• LogD (pH = 7.4): -4.4630766
• Log P: 2.137481
• Molar Refractivity: 75.9257 cm^3
• Polarizability: 28.497156 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