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

C9H13NO3S — CID 105353372

IUPAC2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
SMILESC#CCNC(=O)CSC(CC)C(=O)O
InChIInChI=1S/C9H13NO3S/c1-3-5-10-8(11)6-14-7(4-2)9(12)13/h1,7H,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyCXGQTBUEQVLDQS-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.33
Rot. Bonds6

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

2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid (PubChem CID 105353372) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
PubChem CID105353372
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
SMILESC#CCNC(=O)CSC(CC)C(=O)O
InChIInChI=1S/C9H13NO3S/c1-3-5-10-8(11)6-14-7(4-2)9(12)13/h1,7H,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyCXGQTBUEQVLDQS-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.33
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-butan-2-ylsulfanyl-N-prop-2-ynylacetamide
CID 78911792
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
CID 24704964
2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352987
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353336
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
CID 105352825
2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide
CID 66231062
2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353139
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
CID 105352761
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
N-ethyl-2-(1-oxo-1-phenylbutan-2-yl)sulfanylacetamide
CID 114234064
2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
CID 79270508

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid (CID 105353372) is 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid is C#CCNC(=O)CSC(CC)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is CXGQTBUEQVLDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-3-5-10-8(11)6-14-7(4-2)9(12)13/h1,7H,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid?
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 215.27 g/mol, XLogP of 0.33, 6 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]sulfanylbutanoic acid is sourced from PubChem (CID 105353372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).