(2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}-3-methylbutanoic acid

• ChemBase ID: 186861
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)c1c(NC(=O)c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H22N2O5/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)13-8-10-14(27-3)11-9-13/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: ICNWLOCYNRZUJT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164242771
• PubChem CID: 1112026

CALCULATED PROPERTIES

• Acid pKa: 3.3504918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4311554
• LogD (pH = 7.4): 0.15091793
• Log P: 3.5660186
• Molar Refractivity: 101.6039 cm^3
• Polarizability: 38.04058 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds