5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid

C16H23NO3 — CID 62964709

IUPAC5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(C(C)NC(=O)CC(C)CC(=O)O)c(C)c1
InChIInChI=1S/C16H23NO3/c1-10-5-6-14(12(3)7-10)13(4)17-15(18)8-11(2)9-16(19)20/h5-7,11,13H,8-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyNNSZUHGXXUWMMM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.98
Rot. Bonds6

About 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid

5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62964709) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62964709
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(C(C)NC(=O)CC(C)CC(=O)O)c(C)c1
InChIInChI=1S/C16H23NO3/c1-10-5-6-14(12(3)7-10)13(4)17-15(18)8-11(2)9-16(19)20/h5-7,11,13H,8-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyNNSZUHGXXUWMMM-UHFFFAOYSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113222453
2-(2,4-dimethylphenyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 100749058
5-amino-N-[1-(2,4-dimethylphenyl)ethyl]-4-methylpentanamide
CID 82011319
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 46771387
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 1225838
N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 3325652
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94018852
N-[1-(2,4-dimethylphenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79287564
(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 61146836
2-amino-N-[1-(2,4-dimethylphenyl)ethyl]butanediamide
CID 54862017

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid (CID 62964709) is 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid is Cc1ccc(C(C)NC(=O)CC(C)CC(=O)O)c(C)c1.
What is the InChIKey of 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is NNSZUHGXXUWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-5-6-14(12(3)7-10)13(4)17-15(18)8-11(2)9-16(19)20/h5-7,11,13H,8-9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid?
5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).