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

• ChemBase ID: 102097
• Molecular Formular: C21H31N3O5S
• Molecular Mass: 437.55294
• Monoisotopic Mass: 437.19844211
• SMILES: CN(C)c1c2cccc(c2ccc1)S(=O)(=O)N[C@@H](CO)C(=O)O.NC1CCCCC1
• Canonical SMILES: NC1CCCCC1.OC[C@@H](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/t12-;/m0./s1
• InChIKey: NEVMXASXEDTEQO-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53332-28-8
• EC Number: 258-479-9
• MDL Number: MFCD00038929
• PubChem SID: 162088504; 24893587
• PubChem CID: 6452803

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

DETAILS

MP Biomedicals - 02100131

Cyclohexylammonium Salt