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

• ChemBase ID: 213602
• Molecular Formular: C20H27N3O6
• Molecular Mass: 405.44488
• Monoisotopic Mass: 405.1899856
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C20H27N3O6/c1-11(2)17(20(27)28)22-18(25)12(3)21-19(26)13-9-16(24)23(10-13)14-5-7-15(29-4)8-6-14/h5-8,11-13,17H,9-10H2,1-4H3,(H,21,26)(H,22,25)(H,27,28)/t12-,13?,17-/m0/s1
• InChIKey: AGQVRXPHJKLPRF-NKGYKZILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269512
• PubChem CID: 16405132

CALCULATED PROPERTIES

• Acid pKa: 3.9258783
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2432994
• LogD (pH = 7.4): -2.8625703
• Log P: 0.33746314
• Molar Refractivity: 103.0717 cm^3
• Polarizability: 40.290623 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds