(2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide

• ChemBase ID: 213118
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H29N3O5/c1-12(2)17(11-24)22-19(26)13(3)21-20(27)14-9-18(25)23(10-14)15-5-7-16(28-4)8-6-15/h5-8,12-14,17,24H,9-11H2,1-4H3,(H,21,27)(H,22,26)/t13-,14?,17+/m0/s1
• InChIKey: DVLVMDXWSNOKFU-BHVXPOTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide

Database IDs

• PubChem SID: 164269028
• PubChem CID: 16404866

CALCULATED PROPERTIES

• Acid pKa: 12.430279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.017188556
• LogD (pH = 7.4): 0.017185023
• Log P: 0.017188612
• Molar Refractivity: 103.2043 cm^3
• Polarizability: 40.343903 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds