3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid

C17H22FNO3 — CID 119190127

IUPAC3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-13(2)12-19(11-10-17(21)22)16(20)5-3-4-14-6-8-15(18)9-7-14/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,21,22)/b4-3+
InChIKeyZVCBODYPBAFYSO-ONEGZZNKSA-N
MW307.37 g/mol
LogP3.19
Rot. Bonds8

About 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid

3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190127) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190127
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)C/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-13(2)12-19(11-10-17(21)22)16(20)5-3-4-14-6-8-15(18)9-7-14/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,21,22)/b4-3+
InChIKeyZVCBODYPBAFYSO-ONEGZZNKSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-fluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190370
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid
CID 119228033
3-[4-(4-fluorophenoxy)butanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190522
3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189911
2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid
CID 119202497
3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
CID 122044061
4-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]butanoic acid
CID 119170642
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190739

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid (CID 119190127) is 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)C/C=C/c1ccc(F)cc1.
What is the InChIKey of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is ZVCBODYPBAFYSO-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-13(2)12-19(11-10-17(21)22)16(20)5-3-4-14-6-8-15(18)9-7-14/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,21,22)/b4-3+.
What are the key properties of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid?
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 307.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).