4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid

C16H23NO3 — CID 24961174

IUPAC4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid
SMILESCC(C)C(C)(NC(=O)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)16(5,11(3)4)17-14(18)12-6-8-13(9-7-12)15(19)20/h6-11H,1-5H3,(H,17,18)(H,19,20)
InChIKeyQCPCHNJPDXVUFS-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.19
Rot. Bonds5

About 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid

4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid (PubChem CID 24961174) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid
PubChem CID24961174
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid
SMILESCC(C)C(C)(NC(=O)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)16(5,11(3)4)17-14(18)12-6-8-13(9-7-12)15(19)20/h6-11H,1-5H3,(H,17,18)(H,19,20)
InChIKeyQCPCHNJPDXVUFS-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
ethane-1,1-diol;terephthalic acid
CID 68971815
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
terephthalic acid
CID 160582437
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid?
The IUPAC name of 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid (CID 24961174) is 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid is CC(C)C(C)(NC(=O)c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid?
The InChIKey is QCPCHNJPDXVUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)16(5,11(3)4)17-14(18)12-6-8-13(9-7-12)15(19)20/h6-11H,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid?
4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 24961174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).