(2S)-2-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-3-(1,3-thiazol-4-yl)propanamide

• ChemBase ID: 732458
• Molecular Formular: C15H19N3OS2
• Molecular Mass: 321.46086
• Monoisotopic Mass: 321.09695424
• SMILES: C(=O)(N(Cc1sc(cc1)C)CC=C)[C@H](Cc1ncsc1)N
• Canonical SMILES: C=CCN(C(=O)[C@H](Cc1cscn1)N)Cc1ccc(s1)C
• InChI: InChI=1S/C15H19N3OS2/c1-3-6-18(8-13-5-4-11(2)21-13)15(19)14(16)7-12-9-20-10-17-12/h3-5,9-10,14H,1,6-8,16H2,2H3/t14-/m0/s1
• InChIKey: FPRLKXLXJAFARC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-3-(1,3-thiazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-3-(1,3-thiazol-4-yl)propanamide
• Synonyms: (2S)-N-allyl-2-amino-N-[(5-methyl-2-thienyl)methyl]-3-(1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22811474
• LogD (pH = 7.4): 1.9061579
• Log P: 2.4211059
• Molar Refractivity: 87.084 cm^3
• Polarizability: 33.506256 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.84
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 7