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

• ChemBase ID: 213563
• 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(19(26)21-12(3)20(27)28)22-18(25)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: FGTCRTMXVMETRC-NKGYKZILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269473
• PubChem CID: 16405112

CALCULATED PROPERTIES

• Acid pKa: 3.9335287
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2359331
• LogD (pH = 7.4): -2.8584888
• 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: Derivatives & analogs of Natural Compounds