methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate

C16H21NO6S — CID 43839701

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate
SMILESCOC(=O)CCN(C(=O)COc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO6S/c1-22-16(19)7-9-17(13-8-10-24(20,21)12-13)15(18)11-23-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyCANXEUKALUVYPU-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.64
Rot. Bonds7

About methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate

methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate (PubChem CID 43839701) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate
PubChem CID43839701
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate
SMILESCOC(=O)CCN(C(=O)COc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO6S/c1-22-16(19)7-9-17(13-8-10-24(20,21)12-13)15(18)11-23-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyCANXEUKALUVYPU-UHFFFAOYSA-N
XLogP0.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656
methyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenoxyacetyl)amino]acetate
CID 39884568
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39884789
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate (CID 43839701) is methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate is COC(=O)CCN(C(=O)COc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate?
The InChIKey is CANXEUKALUVYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-22-16(19)7-9-17(13-8-10-24(20,21)12-13)15(18)11-23-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate?
methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate has a molecular weight of 355.41 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 43839701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).