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

• ChemBase ID: 181456
• Molecular Formular: C11H15N3O5
• Molecular Mass: 269.2539
• Monoisotopic Mass: 269.1011706
• SMILES: N1(C(=O)N(C(=O)C(=CNCCCC(=O)O)C1=O)C)C
• Canonical SMILES: OC(=O)CCCNC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6,12H,3-5H2,1-2H3,(H,15,16)
• InChIKey: SLWHPPHDBSOVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237366
• PubChem CID: 5350924

CALCULATED PROPERTIES

• Acid pKa: 3.9095325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.762642
• LogD (pH = 7.4): -4.3736424
• Log P: -1.1637391
• Molar Refractivity: 64.0949 cm^3
• Polarizability: 24.384623 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds