(2S)-4-carbamoyl-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid

• ChemBase ID: 102076
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](CCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H21N3O5S/c1-20(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)19-13(17(22)23)9-10-16(18)21/h3-8,13,19H,9-10H2,1-2H3,(H2,18,21)(H,22,23)/t13-/m0/s1
• InChIKey: AMOCBWNWZULALT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid
• Synonyms: DANSYL-L-GLUTAMINE

Database IDs

• CAS Number: 1101-67-3
• EC Number: 214-156-4
• PubChem SID: 162088652
• PubChem CID: 13766788

CALCULATED PROPERTIES

• Acid pKa: 3.2997234
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3893827
• LogD (pH = 7.4): -2.6265547
• Log P: -0.64984125
• Molar Refractivity: 97.1825 cm^3
• Polarizability: 38.890182 Å^3
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-123°C

Safety Information

• Storage Condition: 0°C