2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid

C8H11NO3S — CID 24704964

IUPAC2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
SMILESC#CCNC(=O)CSC(C)C(=O)O
InChIInChI=1S/C8H11NO3S/c1-3-4-9-7(10)5-13-6(2)8(11)12/h1,6H,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyVYBLWDHKDGGFSH-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.06
Rot. Bonds5

About 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid

2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid (PubChem CID 24704964) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
PubChem CID24704964
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
SMILESC#CCNC(=O)CSC(C)C(=O)O
InChIInChI=1S/C8H11NO3S/c1-3-4-9-7(10)5-13-6(2)8(11)12/h1,6H,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyVYBLWDHKDGGFSH-UHFFFAOYSA-N
XLogP-0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
CID 105353372
2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide
CID 78911792
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
CID 104876435
2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid
CID 19096863
CID 161199822
CID 161199822
(2R)-2-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 39968398
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237344
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide
CID 66231062
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid (CID 24704964) is 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid is C#CCNC(=O)CSC(C)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is VYBLWDHKDGGFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-3-4-9-7(10)5-13-6(2)8(11)12/h1,6H,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid?
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 201.25 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24704964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).