2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-2-methylbutanoic acid

• ChemBase ID: 14071
• Molecular Formular: C8H12N4O4
• Molecular Mass: 228.20528
• Monoisotopic Mass: 228.08585488
• SMILES: c1(NC(C(=O)O)(CC)C)c(=O)[nH]c(=O)[nH]n1
• Canonical SMILES: CCC(C(=O)O)(Nc1n[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C8H12N4O4/c1-3-8(2,6(14)15)10-4-5(13)9-7(16)12-11-4/h3H2,1-2H3,(H,10,11)(H,14,15)(H2,9,12,13,16)
• InChIKey: JZKBRPPUPXUWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-2-methylbutanoic acid
• IUPAC Traditional name: 2-[(3,5-dioxo-2,4-dihydro-1,2,4-triazin-6-yl)amino]-2-methylbutanoic acid
• Synonyms: N-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)isovaline

Database IDs

• MDL Number: MFCD02043656
• PubChem SID: 160977378
• PubChem CID: 3126305

CALCULATED PROPERTIES

• Acid pKa: 3.7399368
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.1954494
• LogD (pH = 7.4): -3.9115696
• Log P: -0.43226165
• Molar Refractivity: 51.4952 cm^3
• Polarizability: 19.806313 Å^3
• Polar Surface Area: 119.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false