3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid

C11H13NO5 — CID 142800715

IUPAC3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid
SMILESCON(OC)C(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO5/c1-16-12(17-2)10(13)9(11(14)15)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,14,15)
InChIKeyNPLRBLAGSKUXOB-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.81
Rot. Bonds5

About 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid

3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid (PubChem CID 142800715) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid
PubChem CID142800715
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid
SMILESCON(OC)C(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO5/c1-16-12(17-2)10(13)9(11(14)15)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,14,15)
InChIKeyNPLRBLAGSKUXOB-UHFFFAOYSA-N
XLogP0.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenylpropanedioic acid;dihydrochloride
CID 68766431
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
N-methoxy-N-methyl-3-oxo-2,3-diphenylpropanamide
CID 166438028
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
2-oxo-3-phenylbutanedioic acid
CID 20555666
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
3-oxo-2-phenyl-3-trimethylsilyloxypropanoic acid
CID 13252699
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
2-methylidene-3-phenylbutanedioic acid
CID 22013183
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid (CID 142800715) is 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid is CON(OC)C(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid?
The InChIKey is NPLRBLAGSKUXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-12(17-2)10(13)9(11(14)15)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,14,15).
What are the key properties of 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid?
3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxyamino)-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 142800715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).