2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid

C12H15NO4 — CID 20848459

IUPAC2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C=O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO4/c1-8(2)11(12(16)17)13(7-14)9-3-5-10(15)6-4-9/h3-8,11,15H,1-2H3,(H,16,17)
InChIKeyCXHOLLBEECOBDZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.46
Rot. Bonds5

About 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid

2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid (PubChem CID 20848459) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid
PubChem CID20848459
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C=O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO4/c1-8(2)11(12(16)17)13(7-14)9-3-5-10(15)6-4-9/h3-8,11,15H,1-2H3,(H,16,17)
InChIKeyCXHOLLBEECOBDZ-UHFFFAOYSA-N
XLogP1.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid (CID 20848459) is 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid is CC(C)C(C(=O)O)N(C=O)c1ccc(O)cc1.
What is the InChIKey of 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid?
The InChIKey is CXHOLLBEECOBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)11(12(16)17)13(7-14)9-3-5-10(15)6-4-9/h3-8,11,15H,1-2H3,(H,16,17).
What are the key properties of 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid?
2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid is sourced from PubChem (CID 20848459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).