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

C13H17NO4 — CID 115163405

IUPAC3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CNC(=O)CC(=O)O)c(C)c1C
InChIInChI=1S/C13H17NO4/c1-8-9(2)11(18-3)5-4-10(8)7-14-12(15)6-13(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZAJOKXUATKXPBI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.40
Rot. Bonds5

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

3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid (PubChem CID 115163405) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid
PubChem CID115163405
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CNC(=O)CC(=O)O)c(C)c1C
InChIInChI=1S/C13H17NO4/c1-8-9(2)11(18-3)5-4-10(8)7-14-12(15)6-13(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZAJOKXUATKXPBI-UHFFFAOYSA-N
XLogP1.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.40
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

3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
1-benzyl-3-[(4-methoxy-2,3-dimethylphenyl)methyl]urea
CID 110775172
2-(4-methoxy-2,3-dimethylphenyl)-N-(3-methoxypropyl)acetamide
CID 110769636
2-(2-fluorophenoxy)-N-[(4-methoxy-2,3-dimethylphenyl)methyl]acetamide
CID 110783085
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 110783236
2-cyano-N-[(2,4-dimethoxy-3-methylphenyl)methyl]acetamide
CID 115173101
N-[3-(dimethylamino)propyl]-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 110769641
2-[(4-methoxy-2,3-dimethylphenyl)methyl]propanedioic acid
CID 170895399
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
3-amino-N-[(2,4-dimethoxy-3-methylphenyl)methyl]butanamide
CID 115154202
2-(2,4-dimethoxy-3-methylphenyl)-N'-methylacetohydrazide
CID 116846220

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid (CID 115163405) is 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid is COc1ccc(CNC(=O)CC(=O)O)c(C)c1C.
What is the InChIKey of 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is ZAJOKXUATKXPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-9(2)11(18-3)5-4-10(8)7-14-12(15)6-13(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid?
3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).