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

• ChemBase ID: 153648
• Molecular Formular: C22H33N3O5S
• Molecular Mass: 451.57952
• Monoisotopic Mass: 451.21409217
• SMILES: C[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)O.C1CCC(CC1)N
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)O.NC1CCCCC1
• InChI: InChI=1S/C16H20N2O5S.C6H13N/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3;7-6-4-2-1-3-5-6/h4-10,15,17,19H,1-3H3,(H,20,21);6H,1-5,7H2/t10-,15+;/m1./s1
• InChIKey: QTBHJGKTOJYJOW-VSLILLSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S,3R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoic acid; cyclohexylamine
• Synonyms: N-Dansyl-L-threonine cyclohexylammonium salt

Database IDs

• CAS Number: 35021-16-0
• MDL Number: MFCD00135954
• PubChem SID: 162247787; 24893632
• PubChem CID: 71311711

CALCULATED PROPERTIES

• Acid pKa: 3.2405481
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9126753
• LogD (pH = 7.4): -2.1094217
• Log P: -0.1655316
• Molar Refractivity: 90.5324 cm^3
• Polarizability: 36.448433 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

Product Information

• Empirical Formula (Hill Notation): C16H20N2O5S · C6H13N