3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid

C15H18ClNO5 — CID 82098965

IUPAC3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
SMILESCN(CCC(=O)O)CC(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5/c1-17(7-6-13(18)19)9-11(8-14(20)21)15(22)10-2-4-12(16)5-3-10/h2-5,11H,6-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyCOHMYYUBSVMFKY-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.02
Rot. Bonds9

About 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid

3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid (PubChem CID 82098965) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
PubChem CID82098965
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
SMILESCN(CCC(=O)O)CC(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5/c1-17(7-6-13(18)19)9-11(8-14(20)21)15(22)10-2-4-12(16)5-3-10/h2-5,11H,6-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyCOHMYYUBSVMFKY-UHFFFAOYSA-N
XLogP2.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098898
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098886
4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098895
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82098878
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
3-[2-carboxyethyl(methyl)amino]-4-oxo-4-phenylbutanoic acid
CID 82322284
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid (CID 82098965) is 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid is CN(CCC(=O)O)CC(CC(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid?
The InChIKey is COHMYYUBSVMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-17(7-6-13(18)19)9-11(8-14(20)21)15(22)10-2-4-12(16)5-3-10/h2-5,11H,6-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid?
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid has a molecular weight of 327.76 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82098965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).