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

C15H18FNO4 — CID 120702690

IUPAC2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C/C=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H18FNO4/c1-21-10-9-13(15(19)20)17-14(18)4-2-3-11-5-7-12(16)8-6-11/h2-3,5-8,13H,4,9-10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyIVYDMMUCYULFLW-NSCUHMNNSA-N
MW295.31 g/mol
LogP1.83
Rot. Bonds8

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

2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid (PubChem CID 120702690) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid
PubChem CID120702690
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C/C=C/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H18FNO4/c1-21-10-9-13(15(19)20)17-14(18)4-2-3-11-5-7-12(16)8-6-11/h2-3,5-8,13H,4,9-10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyIVYDMMUCYULFLW-NSCUHMNNSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid
CID 119213312
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
2-[(5-fluoro-2-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120977642
2-[[2-(3-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62478241
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid (CID 120702690) is 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)C/C=C/c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid?
The InChIKey is IVYDMMUCYULFLW-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-21-10-9-13(15(19)20)17-14(18)4-2-3-11-5-7-12(16)8-6-11/h2-3,5-8,13H,4,9-10H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid?
2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).