2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 644436
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)cscc1
• Canonical SMILES: CN(C(c1cscc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C13H16N2O2S2/c1-9-11(19-8-14-9)3-5-15(2)12(13(16)17)10-4-6-18-7-10/h4,6-8,12H,3,5H2,1-2H3,(H,16,17)
• InChIKey: MZMSMDVRMBZGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(thiophen-3-yl)acetic acid
• Synonyms: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(3-thienyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0859771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40922484
• LogD (pH = 7.4): -0.41194236
• Log P: -0.40858725
• Molar Refractivity: 76.5984 cm^3
• Polarizability: 29.32847 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.39
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6