3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid

• ChemBase ID: 132387
• Molecular Formular: C18H17N5O6S2
• Molecular Mass: 463.48748
• Monoisotopic Mass: 463.06202529
• SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(nc1)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C)NSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H17N5O6S2/c1-12-4-6-14(7-5-12)31(28,29)22-10-13(20-11-22)9-15(18(24)25)21-30-17-16(23(26)27)3-2-8-19-17/h2-8,10-11,15,21H,9H2,1H3,(H,24,25)
• InChIKey: HREPATZNEVVIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid
• IUPAC Traditional name: 3-[1-(4-methylbenzenesulfonyl)imidazol-4-yl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid
• Synonyms: Nα-(3-Nitro-2-pyridinesulfenyl)-N-im-tosyl-L-histidine

Database IDs

• CAS Number: 108312-26-1
• MDL Number: MFCD00079512
• PubChem SID: 162226664; 24897745
• PubChem CID: 4044580

CALCULATED PROPERTIES

• Acid pKa: 1.5233899
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.2686885
• LogD (pH = 7.4): -1.1252096
• Log P: 0.90994835
• Molar Refractivity: 121.959 cm^3
• Polarizability: 43.955715 Å^3
• Polar Surface Area: 160.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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