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

• ChemBase ID: 211213
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C19H25N3O6/c1-11(2)17(19(27)20-9-16(24)25)21-18(26)12-8-15(23)22(10-12)13-4-6-14(28-3)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H,20,27)(H,21,26)(H,24,25)/t12?,17-/m0/s1
• InChIKey: KCHJYJUWWYSTBK-TYJDENFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267123
• PubChem CID: 16403728

CALCULATED PROPERTIES

• Acid pKa: 3.9172285
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8203958
• LogD (pH = 7.4): -3.4359121
• Log P: -0.2313011
• Molar Refractivity: 98.5778 cm^3
• Polarizability: 38.46321 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