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

• ChemBase ID: 200891
• Molecular Formular: C10H13N3O5S
• Molecular Mass: 287.29232
• Monoisotopic Mass: 287.05759153
• SMILES: C1(=CNC(C(=O)O)CCSC)C(=O)NC(=O)NC1=O
• Canonical SMILES: CSCCC(C(=O)O)NC=C1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)11-4-5-7(14)12-10(18)13-8(5)15/h4,6,11H,2-3H2,1H3,(H,16,17)(H2,12,13,14,15,18)
• InChIKey: RHDWQGJAUBACPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256801
• PubChem CID: 5902165

CALCULATED PROPERTIES

• Acid pKa: 3.777217
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.6429286
• LogD (pH = 7.4): -4.331792
• Log P: -0.9165725
• Molar Refractivity: 66.4297 cm^3
• Polarizability: 25.62918 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds