3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid

C14H18FNO3 — CID 84588737

IUPAC3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)Cc1ccccc1F
InChIInChI=1S/C14H18FNO3/c1-3-14(2,9-13(18)19)16-12(17)8-10-6-4-5-7-11(10)15/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJXSHADGTUNAULX-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds6

About 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid

3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 84588737) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID84588737
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)Cc1ccccc1F
InChIInChI=1S/C14H18FNO3/c1-3-14(2,9-13(18)19)16-12(17)8-10-6-4-5-7-11(10)15/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJXSHADGTUNAULX-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid (CID 84588737) is 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid is CCC(C)(CC(=O)O)NC(=O)Cc1ccccc1F.
What is the InChIKey of 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JXSHADGTUNAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-14(2,9-13(18)19)16-12(17)8-10-6-4-5-7-11(10)15/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid?
3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 84588737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).