3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid

C15H18FNO3 — CID 119228033

IUPAC3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C/C=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H18FNO3/c1-11(15(19)20)10-17(2)14(18)5-3-4-12-6-8-13(16)9-7-12/h3-4,6-9,11H,5,10H2,1-2H3,(H,19,20)/b4-3+
InChIKeyRRNBHEVXBGNXPV-ONEGZZNKSA-N
MW279.31 g/mol
LogP2.41
Rot. Bonds6

About 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid

3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228033) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228033
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C/C=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H18FNO3/c1-11(15(19)20)10-17(2)14(18)5-3-4-12-6-8-13(16)9-7-12/h3-4,6-9,11H,5,10H2,1-2H3,(H,19,20)/b4-3+
InChIKeyRRNBHEVXBGNXPV-ONEGZZNKSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid
CID 119202497
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190127
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
CID 122044061
2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid
CID 120702690
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165003

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid (CID 119228033) is 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C/C=C/c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is RRNBHEVXBGNXPV-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-11(15(19)20)10-17(2)14(18)5-3-4-12-6-8-13(16)9-7-12/h3-4,6-9,11H,5,10H2,1-2H3,(H,19,20)/b4-3+.
What are the key properties of 3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid?
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.41, 6 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]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).