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

• ChemBase ID: 213419
• Molecular Formular: C23H31N3O6
• Molecular Mass: 445.50874
• Monoisotopic Mass: 445.22128573
• SMILES: N1(C(=O)[C@@H](NC(=O)C2CN(C(=O)C2)c2ccc(cc2)OC)C(CC)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H31N3O6/c1-4-14(2)20(22(29)25-11-5-6-18(25)23(30)31)24-21(28)15-12-19(27)26(13-15)16-7-9-17(32-3)10-8-16/h7-10,14-15,18,20H,4-6,11-13H2,1-3H3,(H,24,28)(H,30,31)/t14?,15?,18-,20-/m0/s1
• InChIKey: JOFBCJSJNSSHRO-UIZVLNOTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269329
• PubChem CID: 16405038

CALCULATED PROPERTIES

• Acid pKa: 3.9791322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47483027
• LogD (pH = 7.4): -2.1162243
• Log P: 1.0546974
• Molar Refractivity: 115.3618 cm^3
• Polarizability: 45.065712 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds