2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-methylpentanoic acid; cyclohexanamine

• ChemBase ID: 131384
• Molecular Formular: C24H37N3O4S
• Molecular Mass: 463.63328
• Monoisotopic Mass: 463.25047768
• SMILES: CC(C)CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.CC(CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C18H24N2O4S.C6H13N/c1-12(2)11-15(18(21)22)19-25(23,24)17-10-6-7-13-14(17)8-5-9-16(13)20(3)4;7-6-4-2-1-3-5-6/h5-10,12,15,19H,11H2,1-4H3,(H,21,22);6H,1-5,7H2
• InChIKey: KMKWMTLYBLHMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-methylpentanoic acid; cyclohexanamine
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-methylpentanoic acid; cyclohexylamine
• Synonyms: Dansyl-DL-leucine cyclohexylammonium salt

Database IDs

• CAS Number: 102783-70-0
• PubChem SID: 162225662
• PubChem CID: 71308435

CALCULATED PROPERTIES

• Acid pKa: 3.4685264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1832805
• LogD (pH = 7.4): -0.16704965
• Log P: 1.8927537
• Molar Refractivity: 98.2435 cm^3
• Polarizability: 39.48792 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3