2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid

C13H17FN2O3 — CID 79512716

IUPAC2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
SMILESCCCC(C)(Nc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-7-13(2,12(18)19)16-9-6-4-5-8(14)10(9)11(15)17/h4-6,16H,3,7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyYDVHKVNZXMZHII-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.98
Rot. Bonds6

About 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid

2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid (PubChem CID 79512716) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
PubChem CID79512716
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
SMILESCCCC(C)(Nc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-7-13(2,12(18)19)16-9-6-4-5-8(14)10(9)11(15)17/h4-6,16H,3,7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyYDVHKVNZXMZHII-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
The IUPAC name of 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid (CID 79512716) is 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
The canonical SMILES for 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid is CCCC(C)(Nc1cccc(F)c1C(N)=O)C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
The InChIKey is YDVHKVNZXMZHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-7-13(2,12(18)19)16-9-6-4-5-8(14)10(9)11(15)17/h4-6,16H,3,7H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid?
2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid is sourced from PubChem (CID 79512716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).