methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate

C17H23NO6S — CID 39884758

IUPACmethyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)Cc1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S/c1-23-15-5-3-13(4-6-15)11-16(19)18(9-7-17(20)24-2)14-8-10-25(21,22)12-14/h3-6,14H,7-12H2,1-2H3/t14-/m1/s1
InChIKeyQGOPVOKFYVSQTM-CQSZACIVSA-N
MW369.44 g/mol
LogP0.82
Rot. Bonds7

About methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate

methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate (PubChem CID 39884758) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
PubChem CID39884758
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)Cc1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S/c1-23-15-5-3-13(4-6-15)11-16(19)18(9-7-17(20)24-2)14-8-10-25(21,22)12-14/h3-6,14H,7-12H2,1-2H3/t14-/m1/s1
InChIKeyQGOPVOKFYVSQTM-CQSZACIVSA-N
XLogP0.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39884789
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate
CID 43839701
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884610
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 113121684
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenyl)acetamide
CID 60591859
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate (CID 39884758) is methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate is COC(=O)CCN(C(=O)Cc1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
The InChIKey is QGOPVOKFYVSQTM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-23-15-5-3-13(4-6-15)11-16(19)18(9-7-17(20)24-2)14-8-10-25(21,22)12-14/h3-6,14H,7-12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate?
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate has a molecular weight of 369.44 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 39884758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).