2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid

C13H15NO4 — CID 83146824

IUPAC2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H15NO4/c1-7(8-2-3-8)12(16)14-11-5-4-9(15)6-10(11)13(17)18/h4-8,15H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyPAKBFRYLXDFCJS-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid

2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid (PubChem CID 83146824) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
PubChem CID83146824
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H15NO4/c1-7(8-2-3-8)12(16)14-11-5-4-9(15)6-10(11)13(17)18/h4-8,15H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyPAKBFRYLXDFCJS-UHFFFAOYSA-N
XLogP2.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-N-(2-fluoro-4-hydroxyphenyl)propanamide
CID 83154239
2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
CID 61405929
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 61406052
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
2-[(2,2-difluoroacetyl)amino]-5-hydroxybenzoic acid
CID 103513232
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
CID 80543580
5-hydroxy-2-(oxaloamino)benzoic acid
CID 20651558
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
5-hydroxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 61406284
5-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279157
5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465254

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid?
The IUPAC name of 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid (CID 83146824) is 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid?
The canonical SMILES for 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid is CC(C(=O)Nc1ccc(O)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid?
The InChIKey is PAKBFRYLXDFCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7(8-2-3-8)12(16)14-11-5-4-9(15)6-10(11)13(17)18/h4-8,15H,2-3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid?
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid is sourced from PubChem (CID 83146824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).