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

C15H21NO3 — CID 120686917

IUPAC3-(2,2,4-trimethylpentanoylamino)benzoic acid
SMILESCC(C)CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-10(2)9-15(3,4)14(19)16-12-7-5-6-11(8-12)13(17)18/h5-8,10H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeySJCBTARWXJARBS-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.40
Rot. Bonds5

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

3-(2,2,4-trimethylpentanoylamino)benzoic acid (PubChem CID 120686917) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2,2,4-trimethylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,2,4-trimethylpentanoylamino)benzoic acid
PubChem CID120686917
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(2,2,4-trimethylpentanoylamino)benzoic acid
SMILESCC(C)CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-10(2)9-15(3,4)14(19)16-12-7-5-6-11(8-12)13(17)18/h5-8,10H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeySJCBTARWXJARBS-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
N-(3-acetylphenyl)-3-amino-2,2-dimethylpropanamide
CID 81484636
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
CID 83144469
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
CID 63678627
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The IUPAC name of 3-(2,2,4-trimethylpentanoylamino)benzoic acid (CID 120686917) is 3-(2,2,4-trimethylpentanoylamino)benzoic acid.
What is the SMILES notation for 3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The canonical SMILES for 3-(2,2,4-trimethylpentanoylamino)benzoic acid is CC(C)CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The InChIKey is SJCBTARWXJARBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)9-15(3,4)14(19)16-12-7-5-6-11(8-12)13(17)18/h5-8,10H,9H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-(2,2,4-trimethylpentanoylamino)benzoic acid?
3-(2,2,4-trimethylpentanoylamino)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,4-trimethylpentanoylamino)benzoic acid is sourced from PubChem (CID 120686917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).