5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid

C16H23NO3 — CID 82854155

IUPAC5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
SMILESCc1ccc(C)c(CC(=O)NC(C)CCCC(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-11-7-8-12(2)14(9-11)10-15(18)17-13(3)5-4-6-16(19)20/h7-9,13H,4-6,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCMBUTQWYOIKZKD-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.61
Rot. Bonds7

About 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid

5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid (PubChem CID 82854155) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
PubChem CID82854155
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
SMILESCc1ccc(C)c(CC(=O)NC(C)CCCC(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-11-7-8-12(2)14(9-11)10-15(18)17-13(3)5-4-6-16(19)20/h7-9,13H,4-6,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCMBUTQWYOIKZKD-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-N-pent-4-yn-2-ylacetamide
CID 115662051
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
2-(2,5-dimethylphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 132650444
2-(2,5-dimethylphenyl)-N-(1-phenylethyl)acetamide
CID 43905087
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
5-[[2-[2-(aminomethyl)phenyl]acetyl]amino]hexanoic acid
CID 82845827
5-[[2-(4-chlorophenyl)acetyl]amino]hexanoic acid
CID 82855203
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
N-(1-chloro-4-methylpentan-3-yl)-2-(2,5-dimethylphenyl)acetamide
CID 106354683
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid?
The IUPAC name of 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid (CID 82854155) is 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid is Cc1ccc(C)c(CC(=O)NC(C)CCCC(=O)O)c1.
What is the InChIKey of 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid?
The InChIKey is CMBUTQWYOIKZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-7-8-12(2)14(9-11)10-15(18)17-13(3)5-4-6-16(19)20/h7-9,13H,4-6,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid?
5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 82854155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).