4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid

C16H23NO3 — CID 120686899

IUPAC4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)(C)CC(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)9-16(4,5)15(20)17-13-8-12(14(18)19)7-6-11(13)3/h6-8,10H,9H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyVFMZUAQCQIVOFL-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.70
Rot. Bonds5

About 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid

4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid (PubChem CID 120686899) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
PubChem CID120686899
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)(C)CC(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)9-16(4,5)15(20)17-13-8-12(14(18)19)7-6-11(13)3/h6-8,10H,9H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyVFMZUAQCQIVOFL-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid (CID 120686899) is 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)(C)CC(C)C.
What is the InChIKey of 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The InChIKey is VFMZUAQCQIVOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)9-16(4,5)15(20)17-13-8-12(14(18)19)7-6-11(13)3/h6-8,10H,9H2,1-5H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid is sourced from PubChem (CID 120686899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).