2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate

C8H13NO6S — CID 138986918

IUPAC2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
SMILESCC(=O)NC(CS)C(=O)OOC(=O)C(C)O
InChIInChI=1S/C8H13NO6S/c1-4(10)7(12)14-15-8(13)6(3-16)9-5(2)11/h4,6,10,16H,3H2,1-2H3,(H,9,11)
InChIKeyCFECEKWODCPWRG-UHFFFAOYSA-N
MW251.26 g/mol
LogP-1.20
Rot. Bonds4

About 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate

2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate (PubChem CID 138986918) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate.

Molecular Properties

Compound Name2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
PubChem CID138986918
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
SMILESCC(=O)NC(CS)C(=O)OOC(=O)C(C)O
InChIInChI=1S/C8H13NO6S/c1-4(10)7(12)14-15-8(13)6(3-16)9-5(2)11/h4,6,10,16H,3H2,1-2H3,(H,9,11)
InChIKeyCFECEKWODCPWRG-UHFFFAOYSA-N
XLogP-1.20
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 159000199
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
tris((2R)-2-acetamido-3-sulfanylpropanoate);gold(3+)
CID 159067703
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate?
The IUPAC name of 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate (CID 138986918) is 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate.
What is the SMILES notation for 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate?
The canonical SMILES for 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate is CC(=O)NC(CS)C(=O)OOC(=O)C(C)O.
What is the InChIKey of 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate?
The InChIKey is CFECEKWODCPWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-4(10)7(12)14-15-8(13)6(3-16)9-5(2)11/h4,6,10,16H,3H2,1-2H3,(H,9,11).
What are the key properties of 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate?
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate has a molecular weight of 251.26 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate is sourced from PubChem (CID 138986918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).