4-(methylsulfanyl)-2-[(3-propanamidophenyl)formamido]butanoic acid

• ChemBase ID: 427435
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C15H20N2O4S/c1-3-13(18)16-11-6-4-5-10(9-11)14(19)17-12(15(20)21)7-8-22-2/h4-6,9,12H,3,7-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: BDMBJWCEXRNALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[(3-propanamidophenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[(3-propanamidophenyl)formamido]butanoic acid
• Synonyms: 4-(methylthio)-2-{[3-(propionylamino)benzoyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4597971
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34631783
• LogD (pH = 7.4): -1.7030263
• Log P: 1.6839843
• Molar Refractivity: 87.1902 cm^3
• Polarizability: 32.71547 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.57
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8