3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C14H19NO4 — CID 2757215

IUPAC3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1cc(C)c(NC(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)
InChIKeyITWQZQYNZFDETR-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.35
Rot. Bonds2

About 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 2757215) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID2757215
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1cc(C)c(NC(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)
InChIKeyITWQZQYNZFDETR-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 2757215) is 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is Cc1cc(C)c(NC(=O)OC(C)(C)C)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is ITWQZQYNZFDETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 2757215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).