3-{[2-(azepane-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}propanoic acid

• ChemBase ID: 60099
• Molecular Formular: C18H27N3O5S
• Molecular Mass: 397.48908
• Monoisotopic Mass: 397.16714198
• SMILES: S(=O)(=O)(N1CCCCCC1)CCN(C(=O)CCC(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)CCC(=O)N(Cc1ccncc1)CCS(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C18H27N3O5S/c22-17(5-6-18(23)24)20(15-16-7-9-19-10-8-16)13-14-27(25,26)21-11-3-1-2-4-12-21/h7-10H,1-6,11-15H2,(H,23,24)
• InChIKey: NCBQQACRYDMYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(azepane-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(azepane-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}propanoic acid
• Synonyms: 4-[[2-(Azepan-1-ylsulfonyl)ethyl](pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08746794
• PubChem SID: 162025840
• PubChem CID: 17587728

CALCULATED PROPERTIES

• Acid pKa: 3.5501807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6808254
• LogD (pH = 7.4): -3.222788
• Log P: -1.1116413
• Molar Refractivity: 100.3664 cm^3
• Polarizability: 39.76233 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false