3-[(2-ethylsulfanylacetyl)amino]propanoic acid

C7H13NO3S — CID 117126618

IUPAC3-[(2-ethylsulfanylacetyl)amino]propanoic acid
SMILESCCSCC(=O)NCCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-2-12-5-6(9)8-4-3-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyDDOIZPYOVLNGQX-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds6

About 3-[(2-ethylsulfanylacetyl)amino]propanoic acid

3-[(2-ethylsulfanylacetyl)amino]propanoic acid (PubChem CID 117126618) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-[(2-ethylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethylsulfanylacetyl)amino]propanoic acid
PubChem CID117126618
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-[(2-ethylsulfanylacetyl)amino]propanoic acid
SMILESCCSCC(=O)NCCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-2-12-5-6(9)8-4-3-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyDDOIZPYOVLNGQX-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid
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3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 82032731
2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
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3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
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3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 43092403
3-(tetradecanoylamino)propanoic acid
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3-(docosanoylamino)propanoic acid
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3-(3-hydroxypropanoylamino)propanoic acid
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3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3-[(2-ethylsulfanylacetyl)amino]propanoic acid (CID 117126618) is 3-[(2-ethylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-ethylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-ethylsulfanylacetyl)amino]propanoic acid is CCSCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-ethylsulfanylacetyl)amino]propanoic acid?
The InChIKey is DDOIZPYOVLNGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-2-12-5-6(9)8-4-3-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-[(2-ethylsulfanylacetyl)amino]propanoic acid?
3-[(2-ethylsulfanylacetyl)amino]propanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 117126618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).