(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanedioic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 102069
• Molecular Formular: C29H43N3O6S
• Molecular Mass: 561.73322
• Monoisotopic Mass: 561.28725711
• SMILES: CN(C)c1c2cccc(c2ccc1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H20N2O6S.C12H23N/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)18-13(17(22)23)9-10-16(20)21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23);11-13H,1-10H2/t13-;/m0./s1
• InChIKey: JHFDJEKXELNPNB-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanedioic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanedioic acid; dicha
• Synonyms: DANSYL-L-GLUTAMIC ACID

Database IDs

• CAS Number: 38063-04-6
• EC Number: 258-483-0
• PubChem SID: 162088149
• PubChem CID: 56842677

CALCULATED PROPERTIES

• Acid pKa: 3.0625465
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4683454
• LogD (pH = 7.4): -5.144752
• Log P: -0.25252727
• Molar Refractivity: 95.3603 cm^3
• Polarizability: 38.21581 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02100051

Dicyclohexylammonium Salt