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

• ChemBase ID: 132352
• Molecular Formular: C22H33N3O4S
• Molecular Mass: 435.58012
• Monoisotopic Mass: 435.21917755
• SMILES: CC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.CC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C16H20N2O4S.C6H13N/c1-4-13(16(19)20)17-23(21,22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3;7-6-4-2-1-3-5-6/h5-10,13,17H,4H2,1-3H3,(H,19,20);6H,1-5,7H2/t13-;/m0./s1
• InChIKey: GPDKVEDZOSFQHF-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; cyclohexylamine
• Synonyms: Dansyl-L-α-amino-n-butyric acid cyclohexylammonium salt

Database IDs

• CAS Number: 102783-25-5
• PubChem SID: 162226629
• PubChem CID: 71308548

CALCULATED PROPERTIES

• Acid pKa: 3.3424249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33236367
• LogD (pH = 7.4): -0.9338589
• Log P: 1.0655849
• Molar Refractivity: 89.0939 cm^3
• Polarizability: 35.808846 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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