2-acetamido-5-tert-butylbenzoic acid

C13H17NO3 — CID 42560637

IUPAC2-acetamido-5-tert-butylbenzoic acid
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-8(15)14-11-6-5-9(13(2,3)4)7-10(11)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyJIFAYRBNZNBMNZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.64
Rot. Bonds2

About 2-acetamido-5-tert-butylbenzoic acid

2-acetamido-5-tert-butylbenzoic acid (PubChem CID 42560637) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-acetamido-5-tert-butylbenzoic acid.

Molecular Properties

Compound Name2-acetamido-5-tert-butylbenzoic acid
PubChem CID42560637
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-acetamido-5-tert-butylbenzoic acid
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-8(15)14-11-6-5-9(13(2,3)4)7-10(11)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyJIFAYRBNZNBMNZ-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

Analyze 2-acetamido-5-tert-butylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-5-phenylbenzoic acid
CID 70700127
N-(2-bromo-5-tert-butylphenyl)acetamide
CID 146504103
(2-acetamido-5-tert-butylphenyl)-chloromercury
CID 135052440
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
2-acetamido-4-hydroxybenzoic acid
CID 18452830
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
3,4-diacetamidobenzoic acid
CID 2735923

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-tert-butylbenzoic acid?
The IUPAC name of 2-acetamido-5-tert-butylbenzoic acid (CID 42560637) is 2-acetamido-5-tert-butylbenzoic acid.
What is the SMILES notation for 2-acetamido-5-tert-butylbenzoic acid?
The canonical SMILES for 2-acetamido-5-tert-butylbenzoic acid is CC(=O)Nc1ccc(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-acetamido-5-tert-butylbenzoic acid?
The InChIKey is JIFAYRBNZNBMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(15)14-11-6-5-9(13(2,3)4)7-10(11)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-5-tert-butylbenzoic acid?
2-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 2-acetamido-5-tert-butylbenzoic acid is sourced from PubChem (CID 42560637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).