(2S)-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanoic acid

• ChemBase ID: 211348
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)O)C(C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H22N2O5/c1-10(2)15(17(22)23)18-16(21)11-8-14(20)19(9-11)12-4-6-13(24-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t11?,15-/m0/s1
• InChIKey: KCSONDBGRXLCHV-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164267258
• PubChem CID: 16394716

CALCULATED PROPERTIES

• Acid pKa: 3.6302893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9921505
• LogD (pH = 7.4): -2.458247
• Log P: 0.87398213
• Molar Refractivity: 85.7743 cm^3
• Polarizability: 33.521 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds