3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid

C11H13NO4 — CID 116924251

IUPAC3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cccc(OC)c1
InChIInChI=1S/C11H13NO4/c1-12-9(11(14)15)10(13)7-4-3-5-8(6-7)16-2/h3-6,9,12H,1-2H3,(H,14,15)
InChIKeyAZUYAJCSKIQAOE-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.55
Rot. Bonds5

About 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid

3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924251) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924251
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cccc(OC)c1
InChIInChI=1S/C11H13NO4/c1-12-9(11(14)15)10(13)7-4-3-5-8(6-7)16-2/h3-6,9,12H,1-2H3,(H,14,15)
InChIKeyAZUYAJCSKIQAOE-UHFFFAOYSA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
methyl 2-[[1-(3-methoxyphenyl)-1,3-dioxo-3-phenylpropan-2-yl]amino]-3-methylbutanoate
CID 139882557
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
2-(3-methoxyphenyl)-2-oxo-N-propan-2-ylacetamide
CID 82114479
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
[1-(3,5-dimethoxyphenyl)-2-(3-methoxyphenyl)-2-oxoethyl] N-methylcarbamate
CID 170020181
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 66812593
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid (CID 116924251) is 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)c1cccc(OC)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is AZUYAJCSKIQAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-12-9(11(14)15)10(13)7-4-3-5-8(6-7)16-2/h3-6,9,12H,1-2H3,(H,14,15).
What are the key properties of 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid?
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).