4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid

C22H26N2O4 — CID 120513002

IUPAC4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid
SMILESCC(C)C(=O)N(C)Cc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-15(2)21(26)24(3)14-17-6-8-18(9-7-17)20(25)23-13-12-16-4-10-19(11-5-16)22(27)28/h4-11,15H,12-14H2,1-3H3,(H,23,25)(H,27,28)
InChIKeyDYPLHVATLIIIOT-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.97
Rot. Bonds8

About 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid

4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid (PubChem CID 120513002) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid
PubChem CID120513002
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid
SMILESCC(C)C(=O)N(C)Cc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-15(2)21(26)24(3)14-17-6-8-18(9-7-17)20(25)23-13-12-16-4-10-19(11-5-16)22(27)28/h4-11,15H,12-14H2,1-3H3,(H,23,25)(H,27,28)
InChIKeyDYPLHVATLIIIOT-UHFFFAOYSA-N
XLogP2.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid (CID 120513002) is 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid is CC(C)C(=O)N(C)Cc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid?
The InChIKey is DYPLHVATLIIIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)21(26)24(3)14-17-6-8-18(9-7-17)20(25)23-13-12-16-4-10-19(11-5-16)22(27)28/h4-11,15H,12-14H2,1-3H3,(H,23,25)(H,27,28).
What are the key properties of 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid?
4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 120513002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).