5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid

C18H27NO3 — CID 2810500

IUPAC5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(C(C)(C)C)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C18H27NO3/c1-12-9-13(17(2,3)4)7-8-14(12)19-15(20)10-18(5,6)11-16(21)22/h7-9H,10-11H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyGJSLORRMXWNNDG-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.12
Rot. Bonds5

About 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2810500) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2810500
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(C(C)(C)C)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C18H27NO3/c1-12-9-13(17(2,3)4)7-8-14(12)19-15(20)10-18(5,6)11-16(21)22/h7-9H,10-11H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyGJSLORRMXWNNDG-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2810500) is 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(C(C)(C)C)ccc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is GJSLORRMXWNNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12-9-13(17(2,3)4)7-8-14(12)19-15(20)10-18(5,6)11-16(21)22/h7-9H,10-11H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 305.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2810500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).