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

• ChemBase ID: 211869
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-28-17-9-7-16(8-10-17)23-13-15(12-19(23)24)20(25)22-18(21(26)27)11-14-5-3-2-4-6-14/h2-10,15,18H,11-13H2,1H3,(H,22,25)(H,26,27)/t15?,18-/m0/s1
• InChIKey: YNSVRVIBICMHME-PKHIMPSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267779
• PubChem CID: 16404120

CALCULATED PROPERTIES

• Acid pKa: 3.6558967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19859396
• LogD (pH = 7.4): -1.6798937
• Log P: 1.6428133
• Molar Refractivity: 101.3977 cm^3
• Polarizability: 39.39047 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds