2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetic acid

• ChemBase ID: 131270
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: CC(C(=O)NCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: OC(=O)CNC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C17H21N3O5S/c1-11(17(23)18-10-16(21)22)19-26(24,25)15-9-5-6-12-13(15)7-4-8-14(12)20(2)3/h4-9,11,19H,10H2,1-3H3,(H,18,23)(H,21,22)
• InChIKey: IKCPKYTWSUFCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetic acid
• IUPAC Traditional name: {2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetic acid
• Synonyms: Dansyl-D-Ala-Gly

Database IDs

• CAS Number: 92175-75-2
• MDL Number: MFCD00214269
• PubChem SID: 162225548; 24893751
• PubChem CID: 3479574

CALCULATED PROPERTIES

• Acid pKa: 3.217732
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4086065
• LogD (pH = 7.4): -2.5891142
• Log P: -0.6584701
• Molar Refractivity: 97.3734 cm^3
• Polarizability: 38.89019 Å^3
• Polar Surface Area: 115.81 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

• Purity: ~95%