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

• ChemBase ID: 132787
• Molecular Formular: C24H37N3O4S
• Molecular Mass: 463.63328
• Monoisotopic Mass: 463.25047768
• SMILES: CC[C@H](C)[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.CC[C@@H]([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-XHXSRVRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylpentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S,3S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylpentanoic acid; cyclohexylamine
• Synonyms: Dansyl-L-isoleucine cyclohexylammonium salt

Database IDs

• CAS Number: 53369-40-7
• EC Number: 258-500-1
• MDL Number: MFCD00038935
• PubChem SID: 24893356; 162227064
• PubChem CID: 6452816

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C