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

• ChemBase ID: 213410
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCCC(=O)O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C18H23N3O6/c1-11(17(25)19-8-7-16(23)24)20-18(26)12-9-15(22)21(10-12)13-3-5-14(27-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)/t11-,12?/m0/s1
• InChIKey: FHQBKWQNISXYJN-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269320
• PubChem CID: 16405032

CALCULATED PROPERTIES

• Acid pKa: 4.0322175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3603597
• LogD (pH = 7.4): -4.022089
• Log P: -0.8817836
• Molar Refractivity: 94.2816 cm^3
• Polarizability: 36.637367 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