methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate

C17H24N2O5S — CID 109028775

IUPACmethyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
SMILESCCN(CCC(=O)Nc1cccc(C(=O)OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O5S/c1-3-19(15-8-10-25(22,23)12-15)9-7-16(20)18-14-6-4-5-13(11-14)17(21)24-2/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,18,20)
InChIKeyBGKWRTKZXYAYCI-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.31
Rot. Bonds7

About methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate

methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate (PubChem CID 109028775) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
PubChem CID109028775
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
SMILESCCN(CCC(=O)Nc1cccc(C(=O)OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O5S/c1-3-19(15-8-10-25(22,23)12-15)9-7-16(20)18-14-6-4-5-13(11-14)17(21)24-2/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,18,20)
InChIKeyBGKWRTKZXYAYCI-UHFFFAOYSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028774
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109028787
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
CID 109028783
methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84567361
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-acetylphenyl)acetamide
CID 113165079
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 21179067
methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84568156
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
methyl 3-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023114

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate (CID 109028775) is methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate is CCN(CCC(=O)Nc1cccc(C(=O)OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
The InChIKey is BGKWRTKZXYAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-19(15-8-10-25(22,23)12-15)9-7-16(20)18-14-6-4-5-13(11-14)17(21)24-2/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate is sourced from PubChem (CID 109028775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).