[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate

C9H15NO8 — CID 133064947

IUPAC[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC(C)(O)C(=O)OOC(=O)C(C)O
InChIInChI=1S/C9H15NO8/c1-4(10)6(12)16-9(3,15)8(14)18-17-7(13)5(2)11/h4-5,11,15H,10H2,1-3H3
InChIKeySBLHCRMGRDSNKN-UHFFFAOYSA-N
MW265.22 g/mol
LogP-2.03
Rot. Bonds4

About [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate

[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate (PubChem CID 133064947) has the molecular formula C9H15NO8 and a molecular weight of 265.22 g/mol. Its IUPAC name is [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate
PubChem CID133064947
Molecular FormulaC9H15NO8
Molecular Weight265.22 g/mol
Exact Mass265.08
IUPAC Name[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC(C)(O)C(=O)OOC(=O)C(C)O
InChIInChI=1S/C9H15NO8/c1-4(10)6(12)16-9(3,15)8(14)18-17-7(13)5(2)11/h4-5,11,15H,10H2,1-3H3
InChIKeySBLHCRMGRDSNKN-UHFFFAOYSA-N
XLogP-2.03
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
CID 141409708
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
2-hydroxypropanoyl 2-hydroxy-2,3,3-trimethylbutanoate
CID 91039088
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate
CID 140543046
amino 4-amino-2-hydroxy-2-methyl-3-oxopentanoate
CID 22160977
2-hydroxypropanoylperoxysulfonyl 2-hydroxypropaneperoxoate
CID 139780500
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
CID 154267844

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate?
The IUPAC name of [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate (CID 133064947) is [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate.
What is the SMILES notation for [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate?
The canonical SMILES for [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate is CC(N)C(=O)OC(C)(O)C(=O)OOC(=O)C(C)O.
What is the InChIKey of [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate?
The InChIKey is SBLHCRMGRDSNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO8/c1-4(10)6(12)16-9(3,15)8(14)18-17-7(13)5(2)11/h4-5,11,15H,10H2,1-3H3.
What are the key properties of [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate?
[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate has a molecular weight of 265.22 g/mol, XLogP of -2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate is sourced from PubChem (CID 133064947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).