4-methyl-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}pentanoic acid

• ChemBase ID: 132874
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: CC(C)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: CC(CC(C(=O)O)NSc1ncccc1[N+](=O)[O-])C
• InChI: InChI=1S/C11H15N3O4S/c1-7(2)6-8(11(15)16)13-19-10-9(14(17)18)4-3-5-12-10/h3-5,7-8,13H,6H2,1-2H3,(H,15,16)
• InChIKey: QCVUBDSGNDCAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}pentanoic acid
• IUPAC Traditional name: 4-methyl-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}pentanoic acid
• Synonyms: N-(3-Nitro-2-pyridinesulfenyl)-L-leucine

Database IDs

• CAS Number: 76863-77-9
• MDL Number: MFCD00151508
• PubChem SID: 24897711; 162227151
• PubChem CID: 3888457

CALCULATED PROPERTIES

• Acid pKa: 1.9496416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24380682
• LogD (pH = 7.4): -0.8459475
• Log P: 1.379591
• Molar Refractivity: 80.5751 cm^3
• Polarizability: 27.523813 Å^3
• Polar Surface Area: 108.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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