(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid; piperidine

• ChemBase ID: 133404
• Molecular Formular: C22H33N3O4S
• Molecular Mass: 435.58012
• Monoisotopic Mass: 435.21917755
• SMILES: CCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCNCC1
• Canonical SMILES: C1CCCNC1.CCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H22N2O4S.C5H11N/c1-4-7-14(17(20)21)18-24(22,23)16-11-6-8-12-13(16)9-5-10-15(12)19(2)3;1-2-4-6-5-3-1/h5-6,8-11,14,18H,4,7H2,1-3H3,(H,20,21);6H,1-5H2/t14-;/m0./s1
• InChIKey: DYWNTZPEFCLIRT-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid; piperidine
• IUPAC Traditional name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid; piperidine
• Synonyms: Dansyl-DL-norvaline piperidinium salt

Database IDs

• CAS Number: 102783-76-6
• PubChem SID: 162227681
• PubChem CID: 44146753

CALCULATED PROPERTIES

• Acid pKa: 3.4083388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8386002
• LogD (pH = 7.4): -0.4719625
• Log P: 1.5604074
• Molar Refractivity: 93.6949 cm^3
• Polarizability: 37.64806 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