3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid

C13H16ClNO4 — CID 122066220

IUPAC3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCOc1cc(Cl)ccc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-3-19-11-6-10(14)5-4-9(11)7-15-12(16)8(2)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIHPBEYOLPBNCEW-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.08
Rot. Bonds6

About 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066220) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066220
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCOc1cc(Cl)ccc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-3-19-11-6-10(14)5-4-9(11)7-15-12(16)8(2)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIHPBEYOLPBNCEW-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.08
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-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
2-acetamido-N-[(4-chloro-2-ethoxyphenyl)methyl]acetamide
CID 75387694
1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 75431621
4-chloro-N-[(2-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 94472484
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
N-[(4-chloro-2-ethoxyphenyl)methyl]-2-pyridin-3-ylacetamide
CID 75387696
(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119779172
(2S,4S)-N-[(4-chloro-2-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120639907
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92676037
N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120955148
N-[(5-chloro-2-propoxyphenyl)methyl]-2-ethoxypropanamide
CID 119071472
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid (CID 122066220) is 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid is CCOc1cc(Cl)ccc1CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is IHPBEYOLPBNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-19-11-6-10(14)5-4-9(11)7-15-12(16)8(2)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).