2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid

C15H21NO3 — CID 55176919

IUPAC2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
SMILESCCC(C)(C)C(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-6-15(4,5)14(19)16-12-10(3)7-9(2)8-11(12)13(17)18/h7-8H,6H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyMTGKQVZWQQHJKD-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.38
Rot. Bonds4

About 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid

2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid (PubChem CID 55176919) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
PubChem CID55176919
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
SMILESCCC(C)(C)C(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-6-15(4,5)14(19)16-12-10(3)7-9(2)8-11(12)13(17)18/h7-8H,6H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyMTGKQVZWQQHJKD-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-2-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 63959930
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-amino-2-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 79789969
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid (CID 55176919) is 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid is CCC(C)(C)C(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid?
The InChIKey is MTGKQVZWQQHJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-6-15(4,5)14(19)16-12-10(3)7-9(2)8-11(12)13(17)18/h7-8H,6H2,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid?
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 55176919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).