2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride

C12H16ClNO5 — CID 141457481

IUPAC2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
SMILESCC(O)C(=O)OOC(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C12H15NO5.ClH/c1-8(14)11(15)17-18-12(16)10(13)7-9-5-3-2-4-6-9;/h2-6,8,10,14H,7,13H2,1H3;1H
InChIKeyMFJMMZPOCRHLNM-UHFFFAOYSA-N
MW289.72 g/mol
LogP0.36
Rot. Bonds4

About 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride

2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride (PubChem CID 141457481) has the molecular formula C12H16ClNO5 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride.

Molecular Properties

Compound Name2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
PubChem CID141457481
Molecular FormulaC12H16ClNO5
Molecular Weight289.72 g/mol
Exact Mass289.07
IUPAC Name2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
SMILESCC(O)C(=O)OOC(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C12H15NO5.ClH/c1-8(14)11(15)17-18-12(16)10(13)7-9-5-3-2-4-6-9;/h2-6,8,10,14H,7,13H2,1H3;1H
InChIKeyMFJMMZPOCRHLNM-UHFFFAOYSA-N
XLogP0.36
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
CID 175525029
CID 175525029
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride?
The IUPAC name of 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride (CID 141457481) is 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride.
What is the SMILES notation for 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride?
The canonical SMILES for 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride is CC(O)C(=O)OOC(=O)C(N)Cc1ccccc1.Cl.
What is the InChIKey of 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride?
The InChIKey is MFJMMZPOCRHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5.ClH/c1-8(14)11(15)17-18-12(16)10(13)7-9-5-3-2-4-6-9;/h2-6,8,10,14H,7,13H2,1H3;1H.
What are the key properties of 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride?
2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride has a molecular weight of 289.72 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride is sourced from PubChem (CID 141457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).