[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

C18H25N3O6S — CID 27137679

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-2-19-18(24)20-16(22)13-27-17(23)10-7-14-5-8-15(9-6-14)28(25,26)21-11-3-4-12-21/h5-6,8-9H,2-4,7,10-13H2,1H3,(H2,19,20,22,24)
InChIKeyIPOTVSVVQHOSRO-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.79
Rot. Bonds8

About [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 27137679) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID27137679
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-2-19-18(24)20-16(22)13-27-17(23)10-7-14-5-8-15(9-6-14)28(25,26)21-11-3-4-12-21/h5-6,8-9H,2-4,7,10-13H2,1H3,(H2,19,20,22,24)
InChIKeyIPOTVSVVQHOSRO-UHFFFAOYSA-N
XLogP0.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3906998
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130906
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 27137679) is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is CCNC(=O)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is IPOTVSVVQHOSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-2-19-18(24)20-16(22)13-27-17(23)10-7-14-5-8-15(9-6-14)28(25,26)21-11-3-4-12-21/h5-6,8-9H,2-4,7,10-13H2,1H3,(H2,19,20,22,24).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 411.48 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 27137679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).