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

C27H36N2O4 — CID 3054586

IUPAC4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid
SMILESCCc1cccc(CC)c1N(CCCC(=O)O)C(=O)CCN(C(C)=O)c1c(C)cccc1C
InChIInChI=1S/C27H36N2O4/c1-6-22-13-9-14-23(7-2)27(22)29(17-10-15-25(32)33)24(31)16-18-28(21(5)30)26-19(3)11-8-12-20(26)4/h8-9,11-14H,6-7,10,15-18H2,1-5H3,(H,32,33)
InChIKeyOYKBGVJKAZMGTD-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.07
Rot. Bonds11

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

4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid (PubChem CID 3054586) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid
PubChem CID3054586
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid
SMILESCCc1cccc(CC)c1N(CCCC(=O)O)C(=O)CCN(C(C)=O)c1c(C)cccc1C
InChIInChI=1S/C27H36N2O4/c1-6-22-13-9-14-23(7-2)27(22)29(17-10-15-25(32)33)24(31)16-18-28(21(5)30)26-19(3)11-8-12-20(26)4/h8-9,11-14H,6-7,10,15-18H2,1-5H3,(H,32,33)
InChIKeyOYKBGVJKAZMGTD-UHFFFAOYSA-N
XLogP5.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.07
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]-2,6-diethylanilino]butanoic acid?
The IUPAC name of 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid (CID 3054586) is 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid.
What is the SMILES notation for 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid?
The canonical SMILES for 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid is CCc1cccc(CC)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]-2,6-diethylanilino]butanoic acid?
The InChIKey is OYKBGVJKAZMGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-6-22-13-9-14-23(7-2)27(22)29(17-10-15-25(32)33)24(31)16-18-28(21(5)30)26-19(3)11-8-12-20(26)4/h8-9,11-14H,6-7,10,15-18H2,1-5H3,(H,32,33).
What are the key properties of 4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid?
4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid has a molecular weight of 452.60 g/mol, XLogP of 5.07, 11 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]-2,6-diethylanilino]butanoic acid is sourced from PubChem (CID 3054586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).