(2S,3R)-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)pentanoic acid

• ChemBase ID: 60055
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1(nnc2c(c1=O)cccc2)[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@H](n1nnc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H15N3O3/c1-3-8(2)11(13(18)19)16-12(17)9-6-4-5-7-10(9)14-15-16/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11+/m1/s1
• InChIKey: NTNMVFQETBLBRH-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
• Synonyms: (2S)-3-Methyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentanoic acid

Database IDs

• MDL Number: MFCD15730796
• PubChem SID: 162025796
• PubChem CID: 33782505

CALCULATED PROPERTIES

• Acid pKa: 3.2698662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1800592
• LogD (pH = 7.4): -0.040838912
• Log P: 3.3914716
• Molar Refractivity: 72.2529 cm^3
• Polarizability: 25.726929 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false