2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

C9H16N2O4S — CID 105353336

IUPAC2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCNC(=O)NC(=O)CSC(CC)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-3-6(8(13)14)16-5-7(12)11-9(15)10-4-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyZQZKQJBFNDSAHL-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.43
Rot. Bonds6

About 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105353336) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105353336
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCNC(=O)NC(=O)CSC(CC)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-3-6(8(13)14)16-5-7(12)11-9(15)10-4-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyZQZKQJBFNDSAHL-UHFFFAOYSA-N
XLogP0.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352987
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
CID 105353372
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
CID 105352825
3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105354229
2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid
CID 105353266
N-(ethylcarbamoyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylacetamide
CID 94217661
N-ethyl-2-(1-oxo-1-phenylbutan-2-yl)sulfanylacetamide
CID 114234064
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353139
2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
CID 105352761
1,3-bis(ethylcarbamoyl)urea
CID 134915369
2-chloro-N-(ethylcarbamoyl)acetamide
CID 2304790

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 105353336) is 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is CCNC(=O)NC(=O)CSC(CC)C(=O)O.
What is the InChIKey of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is ZQZKQJBFNDSAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-3-6(8(13)14)16-5-7(12)11-9(15)10-4-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).