3-acetamido-5-tert-butylbenzoic acid

C13H17NO3 — CID 59551438

IUPAC3-acetamido-5-tert-butylbenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-8(15)14-11-6-9(12(16)17)5-10(7-11)13(2,3)4/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyPDUTYJCHEOILEI-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.64
Rot. Bonds2

About 3-acetamido-5-tert-butylbenzoic acid

3-acetamido-5-tert-butylbenzoic acid (PubChem CID 59551438) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-acetamido-5-tert-butylbenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-tert-butylbenzoic acid
PubChem CID59551438
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-acetamido-5-tert-butylbenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-8(15)14-11-6-9(12(16)17)5-10(7-11)13(2,3)4/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyPDUTYJCHEOILEI-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 70846934
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
(3-acetamido-5-tert-butylphenyl) formate
CID 88885766
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
CID 773544
3,5-diacetamido-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]benzamide
CID 9488838
3-acetamido-N-(2-amino-2-methylpropyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119628226
3-acetamido-N-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 154810388

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-tert-butylbenzoic acid?
The IUPAC name of 3-acetamido-5-tert-butylbenzoic acid (CID 59551438) is 3-acetamido-5-tert-butylbenzoic acid.
What is the SMILES notation for 3-acetamido-5-tert-butylbenzoic acid?
The canonical SMILES for 3-acetamido-5-tert-butylbenzoic acid is CC(=O)Nc1cc(C(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 3-acetamido-5-tert-butylbenzoic acid?
The InChIKey is PDUTYJCHEOILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(15)14-11-6-9(12(16)17)5-10(7-11)13(2,3)4/h5-7H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-5-tert-butylbenzoic acid?
3-acetamido-5-tert-butylbenzoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-tert-butylbenzoic acid is sourced from PubChem (CID 59551438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).