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

• ChemBase ID: 280419
• Molecular Formular: C17H17NO6S
• Molecular Mass: 363.38498
• Monoisotopic Mass: 363.07765827
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)/t14-/m0/s1
• InChIKey: CTXXQYXYLRHJBU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863505
• PubChem SID: 180665950
• PubChem CID: 1194334

CALCULATED PROPERTIES

• Acid pKa: 2.9203894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5154021
• LogD (pH = 7.4): -1.4646945
• Log P: 2.019159
• Molar Refractivity: 89.2675 cm^3
• Polarizability: 35.621838 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%