5-hydroxy-2-(4-methylpentanoylamino)benzoic acid

C13H17NO4 — CID 61406249

IUPAC5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
SMILESCC(C)CCC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(2)3-6-12(16)14-11-5-4-9(15)7-10(11)13(17)18/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBIBZPLLTHSYKCB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.47
Rot. Bonds5

About 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid

5-hydroxy-2-(4-methylpentanoylamino)benzoic acid (PubChem CID 61406249) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
PubChem CID61406249
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
SMILESCC(C)CCC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(2)3-6-12(16)14-11-5-4-9(15)7-10(11)13(17)18/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBIBZPLLTHSYKCB-UHFFFAOYSA-N
XLogP2.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.47
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

5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
5-hydroxy-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61405805
5-hydroxy-2-[[2-(methylamino)acetyl]amino]benzoic acid
CID 61405958
5-hydroxy-2-(pent-4-enoylamino)benzoic acid
CID 55102905
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
2-(6-aminohexanoylamino)-5-hydroxybenzoic acid
CID 61405789
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
CID 80543580
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
CID 61406288
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
5-hydroxy-2-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 61406202

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid?
The IUPAC name of 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid (CID 61406249) is 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid?
The canonical SMILES for 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid is CC(C)CCC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid?
The InChIKey is BIBZPLLTHSYKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)3-6-12(16)14-11-5-4-9(15)7-10(11)13(17)18/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid?
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 61406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).