(2S)-1-[(2S)-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211561
• Molecular Formular: C22H29N3O6
• Molecular Mass: 431.48216
• Monoisotopic Mass: 431.20563566
• SMILES: N1(C(=O)[C@@H](NC(=O)C2CN(C(=O)C2)c2ccc(cc2)OC)C(C)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C22H29N3O6/c1-13(2)19(21(28)24-10-4-5-17(24)22(29)30)23-20(27)14-11-18(26)25(12-14)15-6-8-16(31-3)9-7-15/h6-9,13-14,17,19H,4-5,10-12H2,1-3H3,(H,23,27)(H,29,30)/t14?,17-,19-/m0/s1
• InChIKey: IHWJGQUDIGPWGB-WGAGKFISSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267471
• PubChem CID: 16403940

CALCULATED PROPERTIES

• Acid pKa: 3.928126
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9684697
• LogD (pH = 7.4): -2.58871
• Log P: 0.6101287
• Molar Refractivity: 110.7608 cm^3
• Polarizability: 43.2357 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds