3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid

C15H19NO5 — CID 82347609

IUPAC3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NCCC(=O)O)cc1C
InChIInChI=1S/C15H19NO5/c1-9-3-4-11(7-10(9)2)15(21)12(8-14(19)20)16-6-5-13(17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKIUKBPIRAHDGTD-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.39
Rot. Bonds8

About 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid

3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 82347609) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
PubChem CID82347609
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NCCC(=O)O)cc1C
InChIInChI=1S/C15H19NO5/c1-9-3-4-11(7-10(9)2)15(21)12(8-14(19)20)16-6-5-13(17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKIUKBPIRAHDGTD-UHFFFAOYSA-N
XLogP1.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
4-chloro-5-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 82120211
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82350041
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82349524

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid (CID 82347609) is 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)C(CC(=O)O)NCCC(=O)O)cc1C.
What is the InChIKey of 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is KIUKBPIRAHDGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-3-4-11(7-10(9)2)15(21)12(8-14(19)20)16-6-5-13(17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid?
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82347609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).