(2S)-N-[(2S)-1-hydroxypropan-2-yl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanamide

• ChemBase ID: 213120
• 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](CO)C)C(C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H29N3O5/c1-12(2)18(20(27)21-13(3)11-24)22-19(26)14-9-17(25)23(10-14)15-5-7-16(28-4)8-6-15/h5-8,12-14,18,24H,9-11H2,1-4H3,(H,21,27)(H,22,26)/t13-,14?,18-/m0/s1
• InChIKey: BBLVQHSYVMDMGR-LWINWCPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269030
• PubChem CID: 16404868

CALCULATED PROPERTIES

• Acid pKa: 12.338151
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.017188523
• LogD (pH = 7.4): 0.017184174
• 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