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

• ChemBase ID: 691545
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: n1c(c(sc1)CCN(CC(=O)O)C)C
• Canonical SMILES: CN(CC(=O)O)CCc1scnc1C
• InChI: InChI=1S/C9H14N2O2S/c1-7-8(14-6-10-7)3-4-11(2)5-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: JMRPUCCNWPEFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0832143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1269884
• LogD (pH = 7.4): -2.1271617
• Log P: -2.1259992
• Molar Refractivity: 55.1347 cm^3
• Polarizability: 21.088482 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -3.23
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5