2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid

C11H13FN2O3 — CID 66654927

IUPAC2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(C(=O)c1ccccc1F)C(N)(N)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-6(11(13,14)10(16)17)9(15)7-4-2-3-5-8(7)12/h2-6H,13-14H2,1H3,(H,16,17)
InChIKeyXIZICOVPXXMEBQ-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.34
Rot. Bonds4

About 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid

2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 66654927) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid
PubChem CID66654927
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(C(=O)c1ccccc1F)C(N)(N)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-6(11(13,14)10(16)17)9(15)7-4-2-3-5-8(7)12/h2-6H,13-14H2,1H3,(H,16,17)
InChIKeyXIZICOVPXXMEBQ-UHFFFAOYSA-N
XLogP0.34
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid (CID 66654927) is 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid is CC(C(=O)c1ccccc1F)C(N)(N)C(=O)O.
What is the InChIKey of 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is XIZICOVPXXMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-6(11(13,14)10(16)17)9(15)7-4-2-3-5-8(7)12/h2-6H,13-14H2,1H3,(H,16,17).
What are the key properties of 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid?
2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid has a molecular weight of 240.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-4-(2-fluorophenyl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 66654927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).