3-[2-(propanoylamino)ethylsulfanyl]propanoic acid

C8H15NO3S — CID 115731585

IUPAC3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
SMILESCCC(=O)NCCSCCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-2-7(10)9-4-6-13-5-3-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyXECBNYHENDVFRV-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds7

About 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid

3-[2-(propanoylamino)ethylsulfanyl]propanoic acid (PubChem CID 115731585) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
PubChem CID115731585
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
SMILESCCC(=O)NCCSCCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-2-7(10)9-4-6-13-5-3-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyXECBNYHENDVFRV-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid
CID 164843320
3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731555
ethane;N-[2-(propanoylamino)ethyl]-3-propylsulfanylpropanamide
CID 145289117
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003
3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731565
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
molecular hydrogen;N-(3-oxopentyl)propanamide
CID 142546391
N-[2-[(2-propylsulfanylacetyl)amino]ethyl]propanamide
CID 168959566

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid (CID 115731585) is 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid is CCC(=O)NCCSCCC(=O)O.
What is the InChIKey of 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid?
The InChIKey is XECBNYHENDVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-2-7(10)9-4-6-13-5-3-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid?
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propanoylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 115731585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).