(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide

C9H15NO7 — CID 139195737

IUPAC(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
SMILESOO.OO.[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C9H11NO3.2H2O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*1-2/h1-4,8,11H,5,10H2,(H,12,13);2*1-2H/t8-;;/m0../s1
InChIKeyNRYGHSUCPIBRJV-JZGIKJSDSA-N
MW249.22 g/mol
LogP-1.67
Rot. Bonds3

About (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide

(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide (PubChem CID 139195737) has the molecular formula C9H15NO7 and a molecular weight of 249.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
PubChem CID139195737
Molecular FormulaC9H15NO7
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Name(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
SMILESOO.OO.[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C9H11NO3.2H2O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*1-2/h1-4,8,11H,5,10H2,(H,12,13);2*1-2H/t8-;;/m0../s1
InChIKeyNRYGHSUCPIBRJV-JZGIKJSDSA-N
XLogP-1.67
TPSA168.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.22
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
CID 139248037
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 40520321
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
CID 58185740
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679
[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 6950158

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide?
The IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide (CID 139195737) is (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide is OO.OO.[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide?
The InChIKey is NRYGHSUCPIBRJV-JZGIKJSDSA-N. The full InChI is InChI=1S/C9H11NO3.2H2O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*1-2/h1-4,8,11H,5,10H2,(H,12,13);2*1-2H/t8-;;/m0../s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide?
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide has a molecular weight of 249.22 g/mol, XLogP of -1.67, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide is sourced from PubChem (CID 139195737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).