2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-4-methanesulfinylbutanoic acid

• ChemBase ID: 201024
• Molecular Formular: C12H17N3O6S
• Molecular Mass: 331.34488
• Monoisotopic Mass: 331.08380628
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)O)CCS(=O)C)C1=O)C)C
• Canonical SMILES: CS(=O)CCC(C(=O)O)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C12H17N3O6S/c1-14-9(16)7(10(17)15(2)12(14)20)6-13-8(11(18)19)4-5-22(3)21/h6,8,13H,4-5H2,1-3H3,(H,18,19)
• InChIKey: YNKAVFKHRJTFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-4-methanesulfinylbutanoic acid
• IUPAC Traditional name: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-4-methanesulfinylbutanoic acid

Database IDs

• PubChem SID: 164256934
• PubChem CID: 5772789

CALCULATED PROPERTIES

• Acid pKa: 3.6002104
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.7398744
• LogD (pH = 7.4): -6.187672
• Log P: -2.8446984
• Molar Refractivity: 77.9798 cm^3
• Polarizability: 29.892496 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds