methyl 2-(3-methoxy-3-oxopropanamido)-3-sulfanylpropanoate

• ChemBase ID: 82844
• Molecular Formular: C8H13NO5S
• Molecular Mass: 235.25752
• Monoisotopic Mass: 235.05144352
• SMILES: N(C(=O)CC(=O)OC)C(C(=O)OC)CS
• Canonical SMILES: COC(=O)CC(=O)NC(C(=O)OC)CS
• InChI: InChI=1S/C8H13NO5S/c1-13-7(11)3-6(10)9-5(4-15)8(12)14-2/h5,15H,3-4H2,1-2H3,(H,9,10)
• InChIKey: CNOXYVAYWPHBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methoxy-3-oxopropanamido)-3-sulfanylpropanoate
• IUPAC Traditional name: methyl 2-(3-methoxy-3-oxopropanamido)-3-sulfanylpropanoate
• Synonyms: methyl 3-mercapto-2-[(3-methoxy-3-oxopropanoyl)amino]propanoate

Database IDs

• MDL Number: MFCD00204099
• PubChem SID: 162069963
• PubChem CID: 2779179

CALCULATED PROPERTIES

• Acid pKa: 9.946751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5273106
• LogD (pH = 7.4): -0.5284383
• Log P: -0.5272962
• Molar Refractivity: 53.5497 cm^3
• Polarizability: 21.444725 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true