3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid

C18H27NO3 — CID 82320927

IUPAC3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
SMILESCCCCC(=O)N(CC(C)C(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C18H27NO3/c1-5-7-11-16(20)19(12-14(4)18(21)22)17-13(3)9-8-10-15(17)6-2/h8-10,14H,5-7,11-12H2,1-4H3,(H,21,22)
InChIKeyRFLXKNTYEQPWCM-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.80
Rot. Bonds8

About 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid

3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid (PubChem CID 82320927) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
PubChem CID82320927
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
SMILESCCCCC(=O)N(CC(C)C(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C18H27NO3/c1-5-7-11-16(20)19(12-14(4)18(21)22)17-13(3)9-8-10-15(17)6-2/h8-10,14H,5-7,11-12H2,1-4H3,(H,21,22)
InChIKeyRFLXKNTYEQPWCM-UHFFFAOYSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
CID 15842091
3-(N-(2-methoxyacetyl)-2,3-dimethylanilino)-2-methylpropanoic acid
CID 82321815
N-(2-ethyl-6-methylphenyl)-N-[(methylcarbamoylamino)methyl]butanamide
CID 134124662
2-(2,6-dimethyl-N-pentylanilino)propanoic acid
CID 70524742
3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 122111534
3-[N-(2,2-dimethylpropanoyl)-2,3-dimethylanilino]-2-methylpropanoic acid
CID 82321106
3-amino-N-(2-ethyl-6-methylphenyl)-N-methylpropanamide
CID 28795015

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid (CID 82320927) is 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid is CCCCC(=O)N(CC(C)C(=O)O)c1c(C)cccc1CC.
What is the InChIKey of 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid?
The InChIKey is RFLXKNTYEQPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-7-11-16(20)19(12-14(4)18(21)22)17-13(3)9-8-10-15(17)6-2/h8-10,14H,5-7,11-12H2,1-4H3,(H,21,22).
What are the key properties of 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid?
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).