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

• ChemBase ID: 211171
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C18H23N3O6/c1-10(16(23)20-11(2)18(25)26)19-17(24)12-8-15(22)21(9-12)13-4-6-14(27-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t10-,11-,12?/m0/s1
• InChIKey: YFEZOAPEIMTQOE-NDQFZYFBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267081
• PubChem CID: 16403705

CALCULATED PROPERTIES

• Acid pKa: 3.8023734
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2499359
• LogD (pH = 7.4): -3.8113284
• Log P: -0.5500321
• Molar Refractivity: 94.0761 cm^3
• Polarizability: 36.637367 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds