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

• ChemBase ID: 195731
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O5/c1-24-18(22)15(11-13-5-3-2-4-6-13)21-19(23)20-14-7-8-16-17(12-14)26-10-9-25-16/h2-8,12,15H,9-11H2,1H3,(H2,20,21,23)/t15-/m0/s1
• InChIKey: FXJBQVPHCGXDSM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251641
• PubChem CID: 7083533

CALCULATED PROPERTIES

• Acid pKa: 13.632945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4631872
• LogD (pH = 7.4): 2.463187
• Log P: 2.4631872
• Molar Refractivity: 95.4184 cm^3
• Polarizability: 36.566505 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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