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

• ChemBase ID: 198518
• Molecular Formular: C11H15N3O6
• Molecular Mass: 285.2533
• Monoisotopic Mass: 285.09608522
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)O)C(O)C)C1=O)C)C
• Canonical SMILES: CC(C(C(=O)O)NC=C1C(=O)N(C)C(=O)N(C1=O)C)O
• InChI: InChI=1S/C11H15N3O6/c1-5(15)7(10(18)19)12-4-6-8(16)13(2)11(20)14(3)9(6)17/h4-5,7,12,15H,1-3H3,(H,18,19)
• InChIKey: UHALAISALPCEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254428
• PubChem CID: 5839520

CALCULATED PROPERTIES

• Acid pKa: 3.7375507
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5135295
• LogD (pH = 7.4): -5.0409446
• Log P: -1.7509837
• Molar Refractivity: 65.0969 cm^3
• Polarizability: 25.087242 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds