(2S)-N-cyclopropyl-2-acetamido-N-[(2-methoxyphenyl)methyl]pentanediamide

• ChemBase ID: 852832
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N(C(=O)[C@@H](NC(=O)C)CCC(=O)N)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)C1CC1
• InChI: InChI=1S/C18H25N3O4/c1-12(22)20-15(9-10-17(19)23)18(24)21(14-7-8-14)11-13-5-3-4-6-16(13)25-2/h3-6,14-15H,7-11H2,1-2H3,(H2,19,23)(H,20,22)/t15-/m0/s1
• InChIKey: ZAOZGNFRFNPLTF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-2-acetamido-N-[(2-methoxyphenyl)methyl]pentanediamide
• IUPAC Traditional name: (2S)-N-cyclopropyl-2-acetamido-N-[(2-methoxyphenyl)methyl]pentanediamide
• Synonyms: (2S)-2-(acetylamino)-N~1~-cyclopropyl-N~1~-(2-methoxybenzyl)pentanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.686801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2471822
• LogD (pH = 7.4): -0.24718411
• Log P: -0.24718213
• Molar Refractivity: 92.4563 cm^3
• Polarizability: 36.03427 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.74
• LOG S: -2.41
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 9