3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid

C16H22FNO4 — CID 119189911

IUPAC3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-11(2)10-18(9-8-15(19)20)16(21)12(3)22-14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
InChIKeyHCBMWGVHMMZJAA-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.55
Rot. Bonds8

About 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid

3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 119189911) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
PubChem CID119189911
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-11(2)10-18(9-8-15(19)20)16(21)12(3)22-14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
InChIKeyHCBMWGVHMMZJAA-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-fluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190370
3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190522
2-(4-fluorophenoxy)-N-(2-hydroxyethyl)-N-propylpropanamide
CID 60656705
N-ethyl-2-(4-fluorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 115771406
4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
CID 119173255
2-(4-fluorophenoxy)propanoic acid
CID 3872140
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190127
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid (CID 119189911) is 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)C(C)Oc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid?
The InChIKey is HCBMWGVHMMZJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-11(2)10-18(9-8-15(19)20)16(21)12(3)22-14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid?
3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 311.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119189911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).