5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid

C14H19NO3 — CID 115163822

IUPAC5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
SMILESCc1ccc(NC(=O)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C14H19NO3/c1-9-7-8-12(11(3)10(9)2)15-13(16)5-4-6-14(17)18/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOSZNIVDTYWWAFB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.81
Rot. Bonds5

About 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid

5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid (PubChem CID 115163822) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
PubChem CID115163822
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
SMILESCc1ccc(NC(=O)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C14H19NO3/c1-9-7-8-12(11(3)10(9)2)15-13(16)5-4-6-14(17)18/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOSZNIVDTYWWAFB-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868294
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
CID 115163810
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868313
5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60941385
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 60933969
2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
CID 103584588

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid?
The IUPAC name of 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid (CID 115163822) is 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid?
The canonical SMILES for 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid is Cc1ccc(NC(=O)CCCC(=O)O)c(C)c1C.
What is the InChIKey of 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid?
The InChIKey is OSZNIVDTYWWAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-7-8-12(11(3)10(9)2)15-13(16)5-4-6-14(17)18/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid?
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid is sourced from PubChem (CID 115163822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).