5-(tert-butoxy)-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}-5-oxopentanoic acid

• ChemBase ID: 133406
• Molecular Formular: C14H19N3O6S
• Molecular Mass: 357.38216
• Monoisotopic Mass: 357.09945634
• SMILES: CC(C)(C)OC(=O)CCC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)CCC(C(=O)O)NSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H19N3O6S/c1-14(2,3)23-11(18)7-6-9(13(19)20)16-24-12-10(17(21)22)5-4-8-15-12/h4-5,8-9,16H,6-7H2,1-3H3,(H,19,20)
• InChIKey: DZZKYCRBJSJURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butoxy)-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: 5-(tert-butoxy)-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}-5-oxopentanoic acid
• Synonyms: N-(3-Nitro-2-pyridinesulfenyl)-L-glutamic acid γ-t-butyl ester

Database IDs

• CAS Number: 108312-25-0
• MDL Number: MFCD00079492
• PubChem SID: 24897703; 162227683
• PubChem CID: 4545223

CALCULATED PROPERTIES

• Acid pKa: 1.9572542
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.081926316
• LogD (pH = 7.4): -1.242501
• Log P: 1.6410648
• Molar Refractivity: 96.2666 cm^3
• Polarizability: 33.881012 Å^3
• Polar Surface Area: 134.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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