5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid

C12H15NO4 — CID 27407074

IUPAC5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
SMILESCc1cc(O)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C12H15NO4/c1-8-7-9(14)5-6-10(8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)
InChIKeyHSHDERJFXLYTMK-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.89
Rot. Bonds5

About 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid

5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid (PubChem CID 27407074) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
PubChem CID27407074
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
SMILESCc1cc(O)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C12H15NO4/c1-8-7-9(14)5-6-10(8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)
InChIKeyHSHDERJFXLYTMK-UHFFFAOYSA-N
XLogP1.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.89
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-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
N-(4-hydroxy-2-methylphenyl)-5-methoxypentanamide
CID 71990885
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 60933969
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
5-amino-N-(4-hydroxy-2-methylphenyl)-4-methylpentanamide
CID 82689437
6-(2-methyl-4-propan-2-yloxyanilino)-6-oxohexanoic acid
CID 60933731
N-(4-hydroxy-2-methylphenyl)-3-oxo-3-phenylpropanamide
CID 110465913
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid (CID 27407074) is 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid is Cc1cc(O)ccc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid?
The InChIKey is HSHDERJFXLYTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-7-9(14)5-6-10(8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid?
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 27407074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).