2-{[4-(azepane-1-sulfonyl)-2-nitrophenyl]amino}-4-methylpentanoic acid

• ChemBase ID: 231255
• Molecular Formular: C18H27N3O6S
• Molecular Mass: 413.48848
• Monoisotopic Mass: 413.1620566
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(C(=O)O)CC(C)C)cc1)N1CCCCCC1
• Canonical SMILES: CC(CC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C18H27N3O6S/c1-13(2)11-16(18(22)23)19-15-8-7-14(12-17(15)21(24)25)28(26,27)20-9-5-3-4-6-10-20/h7-8,12-13,16,19H,3-6,9-11H2,1-2H3,(H,22,23)
• InChIKey: OPRRBLQVHCAVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(azepane-1-sulfonyl)-2-nitrophenyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[4-(azepane-1-sulfonyl)-2-nitrophenyl]amino}-4-methylpentanoic acid
• Synonyms: 2-[4-(Azepane-1-sulfonyl)-2-nitro-phenylamino]-4-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD03972111
• PubChem SID: 164287165
• PubChem CID: 5190248

CALCULATED PROPERTIES

• Acid pKa: 2.8515837
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0894499
• LogD (pH = 7.4): 0.19536929
• Log P: 3.6851835
• Molar Refractivity: 106.5229 cm^3
• Polarizability: 40.61114 Å^3
• Polar Surface Area: 132.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.769

Product Information

• Purity: 95%