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

C8H13NO2S — CID 106428536

IUPAC3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
SMILESC#CCSCCNCCC(=O)O
InChIInChI=1S/C8H13NO2S/c1-2-6-12-7-5-9-4-3-8(10)11/h1,9H,3-7H2,(H,10,11)
InChIKeyQCDSDNAPMDRTTR-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.42
Rot. Bonds7

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

3-(2-prop-2-ynylsulfanylethylamino)propanoic acid (PubChem CID 106428536) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
PubChem CID106428536
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
SMILESC#CCSCCNCCC(=O)O
InChIInChI=1S/C8H13NO2S/c1-2-6-12-7-5-9-4-3-8(10)11/h1,9H,3-7H2,(H,10,11)
InChIKeyQCDSDNAPMDRTTR-UHFFFAOYSA-N
XLogP0.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
CID 106429922
3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
CID 106426890
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755
4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
CID 106426950
3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106427665
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
ethyl 2-[2-(2-prop-2-ynylsulfanylethylamino)ethoxy]acetate
CID 106429938
N-phenyl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428792
1-(2-prop-2-ynylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 106432278

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
The IUPAC name of 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid (CID 106428536) is 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid.
What is the SMILES notation for 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
The canonical SMILES for 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid is C#CCSCCNCCC(=O)O.
What is the InChIKey of 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
The InChIKey is QCDSDNAPMDRTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-6-12-7-5-9-4-3-8(10)11/h1,9H,3-7H2,(H,10,11).
What are the key properties of 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid has a molecular weight of 187.26 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-ynylsulfanylethylamino)propanoic acid is sourced from PubChem (CID 106428536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).