2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid

C13H17FN2O4 — CID 142875131

IUPAC2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(O)c(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7(2)5-10(12(18)19)16-13(20)15-8-3-4-11(17)9(14)6-8/h3-4,6-7,10,17H,5H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyGMNKHYFRHLQGCJ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.15
Rot. Bonds5

About 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid

2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 142875131) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID142875131
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(O)c(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7(2)5-10(12(18)19)16-13(20)15-8-3-4-11(17)9(14)6-8/h3-4,6-7,10,17H,5H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyGMNKHYFRHLQGCJ-UHFFFAOYSA-N
XLogP2.15
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 142875131) is 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Nc1ccc(O)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is GMNKHYFRHLQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-7(2)5-10(12(18)19)16-13(20)15-8-3-4-11(17)9(14)6-8/h3-4,6-7,10,17H,5H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 142875131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).