(2S)-2-amino-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3-(1,3-thiazol-4-yl)propanamide

• ChemBase ID: 474530
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C(=O)(N(CC(C)C)CC#Cc1ccccc1)[C@H](Cc1ncsc1)N
• Canonical SMILES: CC(CN(C(=O)[C@H](Cc1cscn1)N)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H23N3OS/c1-15(2)12-22(10-6-9-16-7-4-3-5-8-16)19(23)18(20)11-17-13-24-14-21-17/h3-5,7-8,13-15,18H,10-12,20H2,1-2H3/t18-/m0/s1
• InChIKey: IPNVXTPWMGJDNM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3-(1,3-thiazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-3-(1,3-thiazol-4-yl)propanamide
• Synonyms: (2S)-2-amino-N-isobutyl-N-(3-phenylprop-2-yn-1-yl)-3-(1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65650207
• LogD (pH = 7.4): 2.3345022
• Log P: 2.849261
• Molar Refractivity: 95.3512 cm^3
• Polarizability: 37.737076 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.46
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 8