ethyl (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]propanoate

• ChemBase ID: 550900
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)N[C@H](C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C15H22N2O5S/c1-5-22-15(19)12(4)17-14(18)9-16-23(20,21)13-7-6-10(2)8-11(13)3/h6-8,12,16H,5,9H2,1-4H3,(H,17,18)/t12-/m0/s1
• InChIKey: NKKNIDONKVPJHP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]propanoate
• IUPAC Traditional name: ethyl (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]propanoate
• Synonyms: ethyl (2S)-2-[({[(2,4-dimethylphenyl)sulfonyl]amino}acetyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2739584
• LogD (pH = 7.4): 1.2736955
• Log P: 1.2739618
• Molar Refractivity: 86.0947 cm^3
• Polarizability: 34.07921 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.74
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7