N-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-2-methoxyphenyl}butanamide

• ChemBase ID: 409871
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCC)cc1)OC)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C17H23N5O3/c1-3-4-16(23)22-14-6-5-11(8-15(14)25-2)21-17(24)13(18)7-12-9-19-10-20-12/h5-6,8-10,13H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)/t13-/m0/s1
• InChIKey: DLDNCUXYWUFVBB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-2-methoxyphenyl}butanamide
• IUPAC Traditional name: N-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-2-methoxyphenyl}butanamide
• Synonyms: N-(4-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-2-methoxyphenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373052
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.033679
• LogD (pH = 7.4): 0.07328569
• Log P: 0.64841396
• Molar Refractivity: 96.3247 cm^3
• Polarizability: 36.088287 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.81
• LOG S: -2.33
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 8