methyl 3-[(2-ethylbutanamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 362885
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2cscc2)cc(c1)CNC(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCc1cc(NC(=O)Cc2ccsc2)cc(c1)C(=O)OC)CC
• InChI: InChI=1S/C21H26N2O4S/c1-4-16(5-2)20(25)22-12-15-8-17(21(26)27-3)11-18(9-15)23-19(24)10-14-6-7-28-13-14/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: XSWMNKFJXPRLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-ethylbutanamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(2-ethylbutanamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(2-ethylbutanoyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9064894
• LogD (pH = 7.4): 3.9064891
• Log P: 3.9064894
• Molar Refractivity: 111.0946 cm^3
• Polarizability: 41.989956 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -5.83
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7