(2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 516172
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1nc[nH]c1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cccc(c1)CCC(O)(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H24N4O3/c1-18(2,25)7-6-12-4-3-5-13(8-12)17(24)22-15(16(19)23)9-14-10-20-11-21-14/h3-5,8,10-11,15,25H,6-7,9H2,1-2H3,(H2,19,23)(H,20,21)(H,22,24)/t15-/m0/s1
• InChIKey: ZWLNDDNCGPUKKC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-3-(1H-imidazol-4-yl)propanamide
• Synonyms: N-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083896
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.26422676
• LogD (pH = 7.4): 0.46780694
• Log P: 0.5180787
• Molar Refractivity: 94.6587 cm^3
• Polarizability: 36.074158 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.17
• LOG S: -3.17
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 8