3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid

C13H16FNO3 — CID 119177515

IUPAC3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(C(=O)NCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-13(2,9-3-5-10(14)6-4-9)12(18)15-8-7-11(16)17/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMOHNHQMDEPXGIG-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.69
Rot. Bonds5

About 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid

3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 119177515) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
PubChem CID119177515
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(C(=O)NCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-13(2,9-3-5-10(14)6-4-9)12(18)15-8-7-11(16)17/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMOHNHQMDEPXGIG-UHFFFAOYSA-N
XLogP1.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-2-methyl-N-(2-phenylethyl)propanamide
CID 113197365
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197335
2-(4-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 113197369
N-(3-amino-2-methylpropyl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 119996739
2-(4-fluorophenyl)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 56787077
N-(2-hydroxyethyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide
CID 110487743
N-(2-acetamidoethyl)-2-methyl-2-phenylpropanamide
CID 110678562
2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 71915478
4-[3-[(4-fluorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357551
N-(4-acetamidophenyl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197459
2-[3,5-bis(4-fluorophenyl)phenyl]-N-ethyl-2-methylpropanamide
CID 142510758

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid (CID 119177515) is 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid is CC(C)(C(=O)NCCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is MOHNHQMDEPXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,9-3-5-10(14)6-4-9)12(18)15-8-7-11(16)17/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 119177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).