2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylbutanoic acid; cyclohexanamine

• ChemBase ID: 102100
• Molecular Formular: C23H35N3O4S
• Molecular Mass: 449.6067
• Monoisotopic Mass: 449.23482762
• SMILES: CC(C)C(NS(=O)(=O)c1c2cccc(N(C)C)c2ccc1)C(=O)O.NC1CCCCC1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C.NC1CCCCC1
• InChI: InChI=1S/C17H22N2O4S.C6H13N/c1-11(2)16(17(20)21)18-24(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(3)4;7-6-4-2-1-3-5-6/h5-11,16,18H,1-4H3,(H,20,21);6H,1-5,7H2
• InChIKey: XAAKQPYBZYQKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylbutanoic acid; cyclohexanamine
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylbutanoic acid; cyclohexylamine
• Synonyms: Dansyl-DL-valine cyclohexylammonium salt; DANSYL-DL-VALINE CYCLOHEXYLAMMONIUM SALT

Database IDs

• CAS Number: 84540-67-0
• EC Number: 283-162-7
• MDL Number: MFCD00038934
• PubChem SID: 162089577
• PubChem CID: 44134657

CALCULATED PROPERTIES

• Acid pKa: 3.4048607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.755714
• LogD (pH = 7.4): -0.552532
• Log P: 1.4781893
• Molar Refractivity: 93.5655 cm^3
• Polarizability: 37.64806 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02100145

Cyclohexylammonium Salt