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

• ChemBase ID: 511398
• Molecular Formular: C16H23N3OS2
• Molecular Mass: 337.50332
• Monoisotopic Mass: 337.12825437
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCCC)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCCCN(C(=O)[C@H](Cc1cscn1)N)Cc1sccc1C
• InChI: InChI=1S/C16H23N3OS2/c1-3-4-6-19(9-15-12(2)5-7-22-15)16(20)14(17)8-13-10-21-11-18-13/h5,7,10-11,14H,3-4,6,8-9,17H2,1-2H3/t14-/m0/s1
• InChIKey: AGBUJGDQGUKKBX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68802655
• LogD (pH = 7.4): 2.3661249
• Log P: 2.8813157
• Molar Refractivity: 91.7798 cm^3
• Polarizability: 35.584347 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: 2.28
• LOG S: -3.61
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 8