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

• ChemBase ID: 134330
• Molecular Formular: C24H37N3O4S
• Molecular Mass: 463.63328
• Monoisotopic Mass: 463.25047768
• SMILES: CC(C)C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.CC(C[C@@H](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/t15-;/m0./s1
• InChIKey: KMKWMTLYBLHMGU-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42954-58-5
• EC Number: 256-018-6
• MDL Number: MFCD00038931
• PubChem SID: 162228607
• PubChem CID: 56841636

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
• Storage Temperature: -20°C