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

• ChemBase ID: 102080
• Molecular Formular: C24H37N3O4S
• Molecular Mass: 463.63328
• Monoisotopic Mass: 463.25047768
• SMILES: CCC(C)[C@H](NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)O.C1(CCCCC1)N
• Canonical SMILES: NC1CCCCC1.CCC([C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C18H24N2O4S.C6H13N/c1-5-12(2)17(18(21)22)19-25(23,24)16-11-7-8-13-14(16)9-6-10-15(13)20(3)4;7-6-4-2-1-3-5-6/h6-12,17,19H,5H2,1-4H3,(H,21,22);6H,1-5,7H2/t12?,17-;/m0./s1
• InChIKey: YSWPFEXUKBSNGY-YYEGJJRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylpentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylpentanoic acid; cyclohexylamine
• Synonyms: DANSYL-L-ISOLEUCINE

Database IDs

• CAS Number: 53369-40-7
• EC Number: 258-500-1
• PubChem SID: 162089535
• PubChem CID: 71299669

CALCULATED PROPERTIES

• Acid pKa: 3.4650817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2579024
• LogD (pH = 7.4): -0.090179086
• Log P: 1.9681467
• Molar Refractivity: 98.1665 cm^3
• Polarizability: 39.48792 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100084

Cyclohexylammonium Salt