3-(2-prop-2-enylsulfanylethylamino)propanoic acid

C8H15NO2S — CID 106427665

IUPAC3-(2-prop-2-enylsulfanylethylamino)propanoic acid
SMILESC=CCSCCNCCC(=O)O
InChIInChI=1S/C8H15NO2S/c1-2-6-12-7-5-9-4-3-8(10)11/h2,9H,1,3-7H2,(H,10,11)
InChIKeyBRULWZAHUAVHLF-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.97
Rot. Bonds8

About 3-(2-prop-2-enylsulfanylethylamino)propanoic acid

3-(2-prop-2-enylsulfanylethylamino)propanoic acid (PubChem CID 106427665) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-(2-prop-2-enylsulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-prop-2-enylsulfanylethylamino)propanoic acid
PubChem CID106427665
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name3-(2-prop-2-enylsulfanylethylamino)propanoic acid
SMILESC=CCSCCNCCC(=O)O
InChIInChI=1S/C8H15NO2S/c1-2-6-12-7-5-9-4-3-8(10)11/h2,9H,1,3-7H2,(H,10,11)
InChIKeyBRULWZAHUAVHLF-UHFFFAOYSA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
2-(2-prop-2-enylsulfanylethylamino)-N-propylacetamide
CID 106427805
(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106426638
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-(2-prop-2-enylsulfanylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106428073
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
The IUPAC name of 3-(2-prop-2-enylsulfanylethylamino)propanoic acid (CID 106427665) is 3-(2-prop-2-enylsulfanylethylamino)propanoic acid.
What is the SMILES notation for 3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
The canonical SMILES for 3-(2-prop-2-enylsulfanylethylamino)propanoic acid is C=CCSCCNCCC(=O)O.
What is the InChIKey of 3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
The InChIKey is BRULWZAHUAVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-6-12-7-5-9-4-3-8(10)11/h2,9H,1,3-7H2,(H,10,11).
What are the key properties of 3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
3-(2-prop-2-enylsulfanylethylamino)propanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylsulfanylethylamino)propanoic acid is sourced from PubChem (CID 106427665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).