(2S)-2,6-bis[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid

• ChemBase ID: 131006
• Molecular Formular: C30H36N4O6S2
• Molecular Mass: 612.76004
• Monoisotopic Mass: 612.20762689
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C30H36N4O6S2/c1-33(2)26-16-7-13-23-21(26)11-9-18-28(23)41(37,38)31-20-6-5-15-25(30(35)36)32-42(39,40)29-19-10-12-22-24(29)14-8-17-27(22)34(3)4/h7-14,16-19,25,31-32H,5-6,15,20H2,1-4H3,(H,35,36)/t25-/m0/s1
• InChIKey: OLAZYTPTPLUAPK-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-bis[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid
• IUPAC Traditional name: (2S)-2,6-bis[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid
• Synonyms: Didansyl-L-lysine

Database IDs

• CAS Number: 1263-03-2
• MDL Number: MFCD00055896
• PubChem SID: 162225284
• PubChem CID: 9851901

CALCULATED PROPERTIES

• Acid pKa: 3.1169324
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.0132213
• LogD (pH = 7.4): 0.90349823
• Log P: 2.2964287
• Molar Refractivity: 165.9547 cm^3
• Polarizability: 66.68214 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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