(2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 195580
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H18N2O5S/c1-22-7-4-10(13(17)18)16-14(19)15-9-2-3-11-12(8-9)21-6-5-20-11/h2-3,8,10H,4-7H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
• InChIKey: DPWXMRJIQVUCRE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164251490
• PubChem CID: 7083475

CALCULATED PROPERTIES

• Acid pKa: 3.258614
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9096602
• LogD (pH = 7.4): -2.1221478
• Log P: 1.3123952
• Molar Refractivity: 83.119 cm^3
• Polarizability: 31.695402 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds