4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid

C17H25NO3 — CID 43092358

IUPAC4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
SMILESCc1c(C)c(C)c(C(=O)N(C)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C17H25NO3/c1-10-11(2)13(4)16(14(5)12(10)3)17(21)18(6)9-7-8-15(19)20/h7-9H2,1-6H3,(H,19,20)
InChIKeyJHIKQRDRLDRKIT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.17
Rot. Bonds5

About 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid

4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid (PubChem CID 43092358) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
PubChem CID43092358
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
SMILESCc1c(C)c(C)c(C(=O)N(C)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C17H25NO3/c1-10-11(2)13(4)16(14(5)12(10)3)17(21)18(6)9-7-8-15(19)20/h7-9H2,1-6H3,(H,19,20)
InChIKeyJHIKQRDRLDRKIT-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 43403414
4-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid
CID 43151815
4-[methyl-(4-methyl-5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 110836565
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
CID 119346965
hexanedioic acid;2,3,5,6-tetramethylterephthalic acid
CID 175926564
4-[methyl-(5-methyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 119347108
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid (CID 43092358) is 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid is Cc1c(C)c(C)c(C(=O)N(C)CCCC(=O)O)c(C)c1C.
What is the InChIKey of 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid?
The InChIKey is JHIKQRDRLDRKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-11(2)13(4)16(14(5)12(10)3)17(21)18(6)9-7-8-15(19)20/h7-9H2,1-6H3,(H,19,20).
What are the key properties of 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid?
4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 43092358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).