4-(tert-butoxy)-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}-4-oxobutanoic acid

• ChemBase ID: 132999
• Molecular Formular: C13H17N3O6S
• Molecular Mass: 343.35558
• Monoisotopic Mass: 343.08380628
• SMILES: CC(C)(C)OC(=O)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)CC(C(=O)O)NSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H17N3O6S/c1-13(2,3)22-10(17)7-8(12(18)19)15-23-11-9(16(20)21)5-4-6-14-11/h4-6,8,15H,7H2,1-3H3,(H,18,19)
• InChIKey: VTEWXTHQMTVUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: 4-(tert-butoxy)-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}-4-oxobutanoic acid
• Synonyms: N-(3-Nitro-2-pyridinesulfenyl)-L-aspartic acid β-t-butyl ester

Database IDs

• CAS Number: 108312-24-9
• MDL Number: MFCD00079490
• PubChem SID: 162227276; 24897670
• PubChem CID: 5217674

CALCULATED PROPERTIES

• Acid pKa: 1.8604845
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4555667
• LogD (pH = 7.4): -1.5458
• Log P: 1.3324833
• Molar Refractivity: 91.5116 cm^3
• Polarizability: 32.06019 Å^3
• Polar Surface Area: 134.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C