4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid

C26H34N2O4 — CID 3054587

IUPAC4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid
SMILESCCc1cccc(C)c1N(CCCC(=O)O)C(=O)CCN(C(C)=O)c1c(C)cccc1C
InChIInChI=1S/C26H34N2O4/c1-6-22-13-8-12-20(4)26(22)28(16-9-14-24(31)32)23(30)15-17-27(21(5)29)25-18(2)10-7-11-19(25)3/h7-8,10-13H,6,9,14-17H2,1-5H3,(H,31,32)
InChIKeyFMHLXXPSIAVFFN-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.82
Rot. Bonds10

About 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid

4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid (PubChem CID 3054587) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid
PubChem CID3054587
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid
SMILESCCc1cccc(C)c1N(CCCC(=O)O)C(=O)CCN(C(C)=O)c1c(C)cccc1C
InChIInChI=1S/C26H34N2O4/c1-6-22-13-8-12-20(4)26(22)28(16-9-14-24(31)32)23(30)15-17-27(21(5)29)25-18(2)10-7-11-19(25)3/h7-8,10-13H,6,9,14-17H2,1-5H3,(H,31,32)
InChIKeyFMHLXXPSIAVFFN-UHFFFAOYSA-N
XLogP4.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid?
The IUPAC name of 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid (CID 3054587) is 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid.
What is the SMILES notation for 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid?
The canonical SMILES for 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid is CCc1cccc(C)c1N(CCCC(=O)O)C(=O)CCN(C(C)=O)c1c(C)cccc1C.
What is the InChIKey of 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid?
The InChIKey is FMHLXXPSIAVFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-6-22-13-8-12-20(4)26(22)28(16-9-14-24(31)32)23(30)15-17-27(21(5)29)25-18(2)10-7-11-19(25)3/h7-8,10-13H,6,9,14-17H2,1-5H3,(H,31,32).
What are the key properties of 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid?
4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid has a molecular weight of 438.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid is sourced from PubChem (CID 3054587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).