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

• ChemBase ID: 197908
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H20N2O5S/c1-20-14(18)11(5-8-23-2)17-15(19)16-10-3-4-12-13(9-10)22-7-6-21-12/h3-4,9,11H,5-8H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
• InChIKey: GSJCNHMQGXSDTL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253818
• PubChem CID: 7084127

CALCULATED PROPERTIES

• Acid pKa: 13.635112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4582893
• LogD (pH = 7.4): 1.458289
• Log P: 1.4582893
• Molar Refractivity: 87.8881 cm^3
• Polarizability: 33.76449 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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