N-{3-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]phenyl}-4-methylbenzamide

• ChemBase ID: 706728
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: C(=O)(Nc1cc(NC(=O)c2ccc(cc2)C)ccc1)[C@H](Cc1ncsc1)N
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cccc(c1)NC(=O)[C@H](Cc1ncsc1)N
• InChI: InChI=1S/C20H20N4O2S/c1-13-5-7-14(8-6-13)19(25)23-15-3-2-4-16(9-15)24-20(26)18(21)10-17-11-27-12-22-17/h2-9,11-12,18H,10,21H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1
• InChIKey: SVYUZJGKJPULJT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]phenyl}-4-methylbenzamide
• IUPAC Traditional name: N-{3-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]phenyl}-4-methylbenzamide
• Synonyms: N-(3-{[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino}phenyl)-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61543745
• LogD (pH = 7.4): 2.2929811
• Log P: 2.8058393
• Molar Refractivity: 108.5989 cm^3
• Polarizability: 40.318726 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.33
• LOG S: -3.11
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6