2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 832903
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: C(=O)(C(NC(=O)CCC(=O)Nc1cc(ccc1)CC)CCSC)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C17H24N2O4S/c1-3-12-5-4-6-13(11-12)18-15(20)7-8-16(21)19-14(17(22)23)9-10-24-2/h4-6,11,14H,3,7-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: YJBZMGFPWSHIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-({4-[(3-ethylphenyl)amino]-4-oxobutanoyl}amino)-4-(methylthio)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.67207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28293025
• LogD (pH = 7.4): -1.2077928
• Log P: 2.1087184
• Molar Refractivity: 95.8426 cm^3
• Polarizability: 36.518375 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.36
• LOG S: -3.79
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 10