3-{[(1-methyl-1H-pyrazol-4-yl)methyl][2-(piperidine-1-sulfonyl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 60103
• Molecular Formular: C16H26N4O5S
• Molecular Mass: 386.46644
• Monoisotopic Mass: 386.16239095
• SMILES: S(=O)(=O)(N1CCCCC1)CCN(C(=O)CCC(=O)O)Cc1cn(nc1)C
• Canonical SMILES: OC(=O)CCC(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H26N4O5S/c1-18-12-14(11-17-18)13-19(15(21)5-6-16(22)23)9-10-26(24,25)20-7-3-2-4-8-20/h11-12H,2-10,13H2,1H3,(H,22,23)
• InChIKey: BQACSWVAAWHFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-methyl-1H-pyrazol-4-yl)methyl][2-(piperidine-1-sulfonyl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1-methylpyrazol-4-yl)methyl][2-(piperidine-1-sulfonyl)ethyl]carbamoyl}propanoic acid
• Synonyms: 4-{[(1-Methyl-1H-pyrazol-4-yl)methyl][2-(piperidin -1-ylsulfonyl)ethyl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09845719
• PubChem SID: 162025844
• PubChem CID: 17591257

CALCULATED PROPERTIES

• Acid pKa: 3.4769402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8897254
• LogD (pH = 7.4): -4.2486515
• Log P: -1.0193458
• Molar Refractivity: 106.8257 cm^3
• Polarizability: 37.454353 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false