(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate

C12H16N2O4 — CID 7166155

IUPAC(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
SMILESC[NH+](C)[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-14(2)10(12(17)18)7-11(16)13-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1
InChIKeyRELCLAYHXOXCQR-SNVBAGLBSA-N
MW252.27 g/mol
LogP-2.02
Rot. Bonds5

About (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate

(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate (PubChem CID 7166155) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
PubChem CID7166155
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
SMILESC[NH+](C)[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-14(2)10(12(17)18)7-11(16)13-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1
InChIKeyRELCLAYHXOXCQR-SNVBAGLBSA-N
XLogP-2.02
TPSA93.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6914887
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 3379410
(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6936474
4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 4671023
(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591159
N-(4-hydroxyphenyl)-3,3-diphenylpropanamide
CID 836165
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 7166343
4-amino-N-(4-hydroxyphenyl)-3-methoxybutanamide
CID 103154769
3-amino-N-(4-hydroxyphenyl)-5,5-dimethylhexanamide
CID 113496986
3-amino-N-(4-hydroxyphenyl)propanamide
CID 43710647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate (CID 7166155) is (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate is C[NH+](C)[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate?
The InChIKey is RELCLAYHXOXCQR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(2)10(12(17)18)7-11(16)13-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate?
(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate has a molecular weight of 252.27 g/mol, XLogP of -2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate is sourced from PubChem (CID 7166155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).