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

• ChemBase ID: 119232
• Molecular Formular: C11H15N3O5
• Molecular Mass: 269.2539
• Monoisotopic Mass: 269.1011706
• SMILES: C1(=CNCCCCCC(=O)O)C(=O)NC(=O)NC1=O
• Canonical SMILES: OC(=O)CCCCCNC=C1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6,12H,1-5H2,(H,15,16)(H2,13,14,17,18,19)
• InChIKey: LEYSTMOMBRHMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107521
• PubChem CID: 5839138

CALCULATED PROPERTIES

• Acid pKa: 4.7057323
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5826223
• LogD (pH = 7.4): -3.500667
• Log P: -0.72195387
• Molar Refractivity: 63.5035 cm^3
• Polarizability: 24.384623 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds