2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid

• ChemBase ID: 153428
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)
• InChIKey: GPIOGTIFRDHWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanoic acid
• Synonyms: Dansyl-DL-phenylalanine cyclohexylammonium salt

Database IDs

• CAS Number: 42808-06-0
• MDL Number: MFCD00069529
• PubChem SID: 162247567; 24894300
• PubChem CID: 102557

CALCULATED PROPERTIES

• Acid pKa: 3.4470248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5647538
• LogD (pH = 7.4): 0.2285311
• Log P: 2.2788696
• Molar Refractivity: 109.1889 cm^3
• Polarizability: 43.555206 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C21H22N2O4S · C6H13N