5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid

C22H26N2O4 — CID 17235034

IUPAC5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)16-9-7-15(8-10-16)21(28)24-18-13-11-17(12-14-18)23-19(25)5-4-6-20(26)27/h7-14H,4-6H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyXTIPWUXSIRFNLD-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.43
Rot. Bonds7

About 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid

5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid (PubChem CID 17235034) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
PubChem CID17235034
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)16-9-7-15(8-10-16)21(28)24-18-13-11-17(12-14-18)23-19(25)5-4-6-20(26)27/h7-14H,4-6H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyXTIPWUXSIRFNLD-UHFFFAOYSA-N
XLogP4.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
CID 17232408
5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
CID 17201277
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N'-(4-tert-butylphenyl)-N-(4-methylphenyl)decanediamide
CID 173311186
4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
CID 4958813
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid
CID 134119488

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid (CID 17235034) is 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CCCC(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid?
The InChIKey is XTIPWUXSIRFNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)16-9-7-15(8-10-16)21(28)24-18-13-11-17(12-14-18)23-19(25)5-4-6-20(26)27/h7-14H,4-6H2,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid?
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 17235034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).