5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid

C15H21NO4 — CID 60933969

IUPAC5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
SMILESCc1cc(OC(C)C)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)20-12-7-8-13(11(3)9-12)16-14(17)5-4-6-15(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXSJBIGJKCBRYQE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.98
Rot. Bonds7

About 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid

5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid (PubChem CID 60933969) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
PubChem CID60933969
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
SMILESCc1cc(OC(C)C)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)20-12-7-8-13(11(3)9-12)16-14(17)5-4-6-15(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXSJBIGJKCBRYQE-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methyl-4-propan-2-yloxyanilino)-6-oxohexanoic acid
CID 60933731
6-amino-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 60926923
3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 62966092
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
N,N'-bis(4-methoxy-2-methylphenyl)decanediamide
CID 10836848
4-chloro-N-[3-(2-methyl-4-propan-2-yloxyanilino)-3-oxopropyl]benzamide
CID 55886913
(2S)-2-amino-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 92930680
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
CID 115163810

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid (CID 60933969) is 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid is Cc1cc(OC(C)C)ccc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
The InChIKey is XSJBIGJKCBRYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)20-12-7-8-13(11(3)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-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 60933969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).