(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-3-methylbutanoic acid

• ChemBase ID: 280428
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C13H17NO6S/c1-8(2)12(13(15)16)14-21(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,15,16)/t12-/m0/s1
• InChIKey: MPTAGPDKOCKSRA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-3-methylbutanoic acid
• Synonyms: (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09863514
• PubChem SID: 180665959
• PubChem CID: 7062951

CALCULATED PROPERTIES

• Acid pKa: 2.7824574
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.405773
• LogD (pH = 7.4): -2.2456064
• Log P: 1.250328
• Molar Refractivity: 73.6441 cm^3
• Polarizability: 29.781887 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%