3-methyl-5-(4-methylanilino)-5-oxopentanoic acid

C13H17NO3 — CID 2732319

IUPAC3-methyl-5-(4-methylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQQEJGGHVHJKUSE-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.43
Rot. Bonds5

About 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid

3-methyl-5-(4-methylanilino)-5-oxopentanoic acid (PubChem CID 2732319) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-(4-methylanilino)-5-oxopentanoic acid
PubChem CID2732319
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-methyl-5-(4-methylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQQEJGGHVHJKUSE-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid (CID 2732319) is 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid is Cc1ccc(NC(=O)CC(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid?
The InChIKey is QQEJGGHVHJKUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-3-5-11(6-4-9)14-12(15)7-10(2)8-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid?
3-methyl-5-(4-methylanilino)-5-oxopentanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 2732319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).