2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid

C9H17NO5S2 — CID 107768193

IUPAC2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
SMILESCCSCCS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S2/c1-3-16-4-5-17(14,15)6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyYJOIKGQWZOKZSE-UHFFFAOYSA-N
MW283.37 g/mol
LogP-0.26
Rot. Bonds8

About 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid

2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid (PubChem CID 107768193) has the molecular formula C9H17NO5S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
PubChem CID107768193
Molecular FormulaC9H17NO5S2
Molecular Weight283.37 g/mol
Exact Mass283.05
IUPAC Name2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
SMILESCCSCCS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S2/c1-3-16-4-5-17(14,15)6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyYJOIKGQWZOKZSE-UHFFFAOYSA-N
XLogP-0.26
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid (CID 107768193) is 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid is CCSCCS(=O)(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid?
The InChIKey is YJOIKGQWZOKZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S2/c1-3-16-4-5-17(14,15)6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid?
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid has a molecular weight of 283.37 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid is sourced from PubChem (CID 107768193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).