2-[(3-{[1-(thiophen-2-yl)propan-2-yl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 587542
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C(=O)(NC(Cc1sccc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NCC(=O)O)Cc1cccs1
• InChI: InChI=1S/C16H18N2O3S/c1-11(8-14-6-3-7-22-14)18-16(21)12-4-2-5-13(9-12)17-10-15(19)20/h2-7,9,11,17H,8,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: IHESGOIYAUNZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[1-(thiophen-2-yl)propan-2-yl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[1-(thiophen-2-yl)propan-2-yl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[1-methyl-2-(2-thienyl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.95057887
• Log P: 1.5659224
• Molar Refractivity: 87.0982 cm^3
• Polarizability: 32.30259 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.2674043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51611644

供应商提供(Chembridge)

• Log P: 2.22
• LOG S: -3.42
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3