1,4-dimethyl 2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]butanedioate

• ChemBase ID: 607448
• Molecular Formular: C16H22N2O7S
• Molecular Mass: 386.42008
• Monoisotopic Mass: 386.11477205
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NC(CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=O)CNS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C16H22N2O7S/c1-10-5-6-13(11(2)7-10)26(22,23)17-9-14(19)18-12(16(21)25-4)8-15(20)24-3/h5-7,12,17H,8-9H2,1-4H3,(H,18,19)
• InChIKey: LDDWOXAAVNMYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]butanedioate
• Synonyms: dimethyl 2-[({[(2,4-dimethylphenyl)sulfonyl]amino}acetyl)amino]succinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.538485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42123243
• LogD (pH = 7.4): 0.4209563
• Log P: 0.42123595
• Molar Refractivity: 92.1506 cm^3
• Polarizability: 36.782436 Å^3
• Polar Surface Area: 127.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.74
• LOG S: -3.5
• Polar Surface Area: 127.87 Å^2
• Rotatable Bonds: 9