4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid

C12H15NO4 — CID 55024977

IUPAC4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15NO4/c1-12(2,3)11(17)13-8-5-4-7(10(15)16)6-9(8)14/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
InChIKeyQORSRFCXLYSBDQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.08
Rot. Bonds2

About 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid

4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid (PubChem CID 55024977) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
PubChem CID55024977
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15NO4/c1-12(2,3)11(17)13-8-5-4-7(10(15)16)6-9(8)14/h4-6,14H,1-3H3,(H,13,17)(H,15,16)
InChIKeyQORSRFCXLYSBDQ-UHFFFAOYSA-N
XLogP2.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid;ethane
CID 153343129
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748
4-formamido-3-hydroxybenzoic acid
CID 56997255

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid (CID 55024977) is 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid is CC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid?
The InChIKey is QORSRFCXLYSBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)11(17)13-8-5-4-7(10(15)16)6-9(8)14/h4-6,14H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid?
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid has a molecular weight of 237.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid is sourced from PubChem (CID 55024977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).