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

• ChemBase ID: 212157
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@H](CO)C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C18H25N3O5/c1-11(10-22)19-17(24)12(2)20-18(25)13-8-16(23)21(9-13)14-4-6-15(26-3)7-5-14/h4-7,11-13,22H,8-10H2,1-3H3,(H,19,24)(H,20,25)/t11-,12-,13?/m0/s1
• InChIKey: ZIMMQRUATZQRBV-VYAYZGMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268067
• PubChem CID: 16404288

CALCULATED PROPERTIES

• Acid pKa: 12.338623
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8703067
• LogD (pH = 7.4): -0.870311
• Log P: -0.8703066
• Molar Refractivity: 94.2087 cm^3
• Polarizability: 36.680653 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds