3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid

C17H25NO4 — CID 120687909

IUPAC3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
SMILESCCC(CC(=O)NCC(C)(C)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-5-12(13-6-8-14(22-4)9-7-13)10-15(19)18-11-17(2,3)16(20)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeySKDRZFDQZSZIAZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.81
Rot. Bonds8

About 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid

3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid (PubChem CID 120687909) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
PubChem CID120687909
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
SMILESCCC(CC(=O)NCC(C)(C)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-5-12(13-6-8-14(22-4)9-7-13)10-15(19)18-11-17(2,3)16(20)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeySKDRZFDQZSZIAZ-UHFFFAOYSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-methoxyphenyl)pentanoylamino]butanoic acid
CID 120684451
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120690092
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
3-[2-(4-methoxyphenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81368174
2-[2-[3-(4-methoxyphenyl)pentanoylamino]phenyl]acetic acid
CID 120686853
N-[1-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)pentanamide
CID 110008578
N-(2-hydroxy-2,3-dimethylbutyl)-3-phenylpentanamide
CID 111484060
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248
3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120701155
3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid
CID 120689554
2-[2-(4-methoxyphenyl)butanoylamino]-2-methylbutanoic acid
CID 120686275

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid (CID 120687909) is 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid is CCC(CC(=O)NCC(C)(C)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is SKDRZFDQZSZIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-12(13-6-8-14(22-4)9-7-13)10-15(19)18-11-17(2,3)16(20)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid?
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 120687909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).