2-[(2-{[1-(thiophen-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 724745
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)NC(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C17H20N2O3S/c1-2-6-14(15-9-5-10-23-15)19-17(22)12-7-3-4-8-13(12)18-11-16(20)21/h3-5,7-10,14,18H,2,6,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SLGMJYHRRQXIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[1-(thiophen-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[1-(thiophen-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[1-(2-thienyl)butyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.357376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4970758
• LogD (pH = 7.4): 0.7491278
• Log P: 3.6693442
• Molar Refractivity: 91.3578 cm^3
• Polarizability: 34.136772 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.55
• LOG S: -4.66
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8