3-{2-[(carbamoylmethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid

• ChemBase ID: 250785
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)SCC(=O)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1C)SCC(=O)N
• InChI: InChI=1S/C11H15N3O3S/c1-6-8(3-4-10(16)17)7(2)14-11(13-6)18-5-9(12)15/h3-5H2,1-2H3,(H2,12,15)(H,16,17)
• InChIKey: KNKGOMUVQLESIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(carbamoylmethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2-[(carbamoylmethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• Synonyms: 3-{2-[(2-amino-2-oxoethyl)thio]-4,6-dimethylpyrimidin-5-yl}propanoic acid

Database IDs

• MDL Number: MFCD07687271
• PubChem SID: 164306695
• PubChem CID: 7131498

CALCULATED PROPERTIES

• Acid pKa: 2.9801698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7216933
• LogD (pH = 7.4): -3.2341752
• Log P: -0.5578702
• Molar Refractivity: 68.5732 cm^3
• Polarizability: 26.158783 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.161

Product Information

• Purity: 95%