2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexanamine

• ChemBase ID: 133135
• Molecular Formular: C21H31N3O5S
• Molecular Mass: 437.55294
• Monoisotopic Mass: 437.19844211
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CO)C(=O)O.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.OCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C15H18N2O5S.C6H13N/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20;7-6-4-2-1-3-5-6/h3-8,12,16,18H,9H2,1-2H3,(H,19,20);6H,1-5,7H2
• InChIKey: NEVMXASXEDTEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexanamine
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexylamine
• Synonyms: N-Dansyl-DL-serine cyclohexylammonium salt

Database IDs

• CAS Number: 42808-14-0
• PubChem SID: 162227412
• PubChem CID: 44134655

CALCULATED PROPERTIES

• Acid pKa: 3.172081
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3889967
• LogD (pH = 7.4): -2.5388038
• Log P: -0.6349385
• Molar Refractivity: 86.1136 cm^3
• Polarizability: 34.613354 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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