3-ethylsulfanyl-2-(propanoylamino)propanoic acid

C8H15NO3S — CID 87754591

IUPAC3-ethylsulfanyl-2-(propanoylamino)propanoic acid
SMILESCCSCC(NC(=O)CC)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)5-13-4-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVVUJRVYTOAGFTP-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

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

3-ethylsulfanyl-2-(propanoylamino)propanoic acid (PubChem CID 87754591) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(propanoylamino)propanoic acid
PubChem CID87754591
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-ethylsulfanyl-2-(propanoylamino)propanoic acid
SMILESCCSCC(NC(=O)CC)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)5-13-4-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVVUJRVYTOAGFTP-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 170448274
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
2-(propanoylamino)pentanedioic acid
CID 10436353
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
CID 158453701
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(propanoylamino)propanoic acid?
The IUPAC name of 3-ethylsulfanyl-2-(propanoylamino)propanoic acid (CID 87754591) is 3-ethylsulfanyl-2-(propanoylamino)propanoic acid.
What is the SMILES notation for 3-ethylsulfanyl-2-(propanoylamino)propanoic acid?
The canonical SMILES for 3-ethylsulfanyl-2-(propanoylamino)propanoic acid is CCSCC(NC(=O)CC)C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-2-(propanoylamino)propanoic acid?
The InChIKey is VVUJRVYTOAGFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)5-13-4-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-ethylsulfanyl-2-(propanoylamino)propanoic acid?
3-ethylsulfanyl-2-(propanoylamino)propanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 87754591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).