3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid

C12H15NO4 — CID 115163375

IUPAC3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(C)cc1CNC(=O)CC(=O)O
InChIInChI=1S/C12H15NO4/c1-8-3-4-10(17-2)9(5-8)7-13-11(14)6-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJSFZZAVAYQCVGZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.09
Rot. Bonds5

About 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid

3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid (PubChem CID 115163375) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
PubChem CID115163375
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(C)cc1CNC(=O)CC(=O)O
InChIInChI=1S/C12H15NO4/c1-8-3-4-10(17-2)9(5-8)7-13-11(14)6-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJSFZZAVAYQCVGZ-UHFFFAOYSA-N
XLogP1.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305
3-hydroxy-N-[(2-methoxy-5-methylphenyl)methyl]propanamide
CID 115138980
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
CID 115167821
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetic acid
CID 43241710
3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid
CID 115163405
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-3-methylbutanamide
CID 115154960
2-(2-methoxy-5-methylphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 9184395
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185960
2-[(2-methoxy-5-methylphenyl)methylcarbamoylamino]propanoic acid
CID 60707492
N-ethyl-2-[(2-methoxy-5-methylphenyl)methylamino]acetamide
CID 43406781

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid (CID 115163375) is 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid is COc1ccc(C)cc1CNC(=O)CC(=O)O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is JSFZZAVAYQCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-3-4-10(17-2)9(5-8)7-13-11(14)6-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid?
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).