2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid

C14H16FNO4 — CID 76944184

IUPAC2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-20-9-8-12(14(18)19)16-13(17)7-4-10-2-5-11(15)6-3-10/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZRJNSOYGSGFSPY-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.44
Rot. Bonds7

About 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid

2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid (PubChem CID 76944184) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
PubChem CID76944184
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-20-9-8-12(14(18)19)16-13(17)7-4-10-2-5-11(15)6-3-10/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZRJNSOYGSGFSPY-UHFFFAOYSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid
CID 120702690
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(E)-3-(4-fluorophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103877112

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid (CID 76944184) is 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)C=Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
The InChIKey is ZRJNSOYGSGFSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-20-9-8-12(14(18)19)16-13(17)7-4-10-2-5-11(15)6-3-10/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid?
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 76944184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).