2-[(2-ethylpyrimidin-5-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 687186
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: C(=O)(c1cnc(nc1)CC)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C12H17N3O3S/c1-3-10-13-6-8(7-14-10)11(16)15-9(12(17)18)4-5-19-2/h6-7,9H,3-5H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: ULQVIOMTDRIYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethylpyrimidin-5-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2-ethylpyrimidin-5-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[(2-ethyl-5-pyrimidinyl)carbonyl]methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1535878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4469677
• LogD (pH = 7.4): -2.6222315
• Log P: 0.88310397
• Molar Refractivity: 73.6159 cm^3
• Polarizability: 27.842592 Å^3
• Polar Surface Area: 92.18 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: 0.51
• LOG S: -1.7
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7