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

• ChemBase ID: 212575
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C23H25N3O6/c1-14(21(28)25-20(23(30)31)15-6-4-3-5-7-15)24-22(29)16-12-19(27)26(13-16)17-8-10-18(32-2)11-9-17/h3-11,14,16,20H,12-13H2,1-2H3,(H,24,29)(H,25,28)(H,30,31)/t14-,16?,20+/m0/s1
• InChIKey: YOZMAMAVPGOUIC-MEYYYXTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164268485
• PubChem CID: 16404540

CALCULATED PROPERTIES

• Acid pKa: 3.75412
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9288848
• LogD (pH = 7.4): -2.4652271
• Log P: 0.8176331
• Molar Refractivity: 113.9401 cm^3
• Polarizability: 44.316257 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds