2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 754620
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: c1(c(CC(=O)O)cncn1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)Nc1ncncc1CC(=O)O
• InChI: InChI=1S/C11H15N3O4S/c1-19-3-2-8(11(17)18)14-10-7(4-9(15)16)5-12-6-13-10/h5-6,8H,2-4H2,1H3,(H,15,16)(H,17,18)(H,12,13,14)
• InChIKey: RWCVAWPQFOYLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[5-(carboxymethyl)pyrimidin-4-yl]methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0714946
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.264839
• LogD (pH = 7.4): -6.147188
• Log P: -1.0805821
• Molar Refractivity: 72.2044 cm^3
• Polarizability: 26.794178 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.08
• LOG S: 0.25
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 8