5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid

C23H27NO4 — CID 134119488

IUPAC5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid
SMILESCc1c(C)c(C)c(C(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)c(C)c1C
InChIInChI=1S/C23H27NO4/c1-13-14(2)16(4)22(17(5)15(13)3)23(28)18-9-11-19(12-10-18)24-20(25)7-6-8-21(26)27/h9-12H,6-8H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyDJJIWNBCYBPOJT-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.65
Rot. Bonds7

About 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid

5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid (PubChem CID 134119488) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid
PubChem CID134119488
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid
SMILESCc1c(C)c(C)c(C(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)c(C)c1C
InChIInChI=1S/C23H27NO4/c1-13-14(2)16(4)22(17(5)15(13)3)23(28)18-9-11-19(12-10-18)24-20(25)7-6-8-21(26)27/h9-12H,6-8H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyDJJIWNBCYBPOJT-UHFFFAOYSA-N
XLogP4.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
CID 17201277
8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
6-oxo-6-(4-sulfanylanilino)hexanoic acid
CID 139939209
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid (CID 134119488) is 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid is Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)c(C)c1C.
What is the InChIKey of 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid?
The InChIKey is DJJIWNBCYBPOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-13-14(2)16(4)22(17(5)15(13)3)23(28)18-9-11-19(12-10-18)24-20(25)7-6-8-21(26)27/h9-12H,6-8H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid?
5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid has a molecular weight of 381.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid is sourced from PubChem (CID 134119488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).