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

C14H16FNO3 — CID 55008527

IUPAC3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)/C=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-10(14(18)19)9-16(2)13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,19)/b8-5+
InChIKeyVONXOXKTMUBANJ-VMPITWQZSA-N
MW265.28 g/mol
LogP2.02
Rot. Bonds5

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

3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55008527) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
PubChem CID55008527
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)/C=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-10(14(18)19)9-16(2)13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,19)/b8-5+
InChIKeyVONXOXKTMUBANJ-VMPITWQZSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid
CID 119228033
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
(E)-3-(4-aminophenyl)-N-methyl-N-(2-methylpropyl)prop-2-enamide
CID 115342798
(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 82104131
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-3-(4-fluorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047167
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
CID 82325981

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid (CID 55008527) is 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)/C=C/c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is VONXOXKTMUBANJ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-10(14(18)19)9-16(2)13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,19)/b8-5+.
What are the key properties of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55008527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).