3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid

C13H17NO4 — CID 116924180

IUPAC3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C13H17NO4/c1-7-5-9(10(18-4)6-8(7)2)12(15)11(14-3)13(16)17/h5-6,11,14H,1-4H3,(H,16,17)
InChIKeyQIZSCDDRXHFUBU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.17
Rot. Bonds5

About 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid

3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924180) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924180
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C13H17NO4/c1-7-5-9(10(18-4)6-8(7)2)12(15)11(14-3)13(16)17/h5-6,11,14H,1-4H3,(H,16,17)
InChIKeyQIZSCDDRXHFUBU-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.17
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-(2-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924250
methyl 5-(2-methoxy-4,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82350028
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82124813
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid (CID 116924180) is 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)c1cc(C)c(C)cc1OC.
What is the InChIKey of 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is QIZSCDDRXHFUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-5-9(10(18-4)6-8(7)2)12(15)11(14-3)13(16)17/h5-6,11,14H,1-4H3,(H,16,17).
What are the key properties of 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid?
3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).