5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid

C15H21NO3 — CID 115163810

IUPAC5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
SMILESCc1ccc(C(C)C)cc1NC(=O)CCCC(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)12-8-7-11(3)13(9-12)16-14(17)5-4-6-15(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKTYYFFTWQZNDAS-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.31
Rot. Bonds6

About 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid

5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid (PubChem CID 115163810) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
PubChem CID115163810
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
SMILESCc1ccc(C(C)C)cc1NC(=O)CCCC(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)12-8-7-11(3)13(9-12)16-14(17)5-4-6-15(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKTYYFFTWQZNDAS-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 4069709
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3-(2-methyl-5-propan-2-ylanilino)propanoic acid
CID 82494306
5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60941385
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 60933969
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
5-(2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236245
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
5-amino-5-(2-methyl-5-propan-2-ylphenyl)pentanoic acid
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CID 19206295

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid (CID 115163810) is 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid is Cc1ccc(C(C)C)cc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid?
The InChIKey is KTYYFFTWQZNDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)12-8-7-11(3)13(9-12)16-14(17)5-4-6-15(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid?
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 115163810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).