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

C13H14FNO3 — CID 117061276

IUPAC2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESC/C=C/C(=O)NC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H14FNO3/c1-2-3-12(16)15-11(13(17)18)8-9-4-6-10(14)7-5-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyAZUQHWGRNWCTHJ-NSCUHMNNSA-N
MW251.26 g/mol
LogP1.51
Rot. Bonds5

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

2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 117061276) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID117061276
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESC/C=C/C(=O)NC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H14FNO3/c1-2-3-12(16)15-11(13(17)18)8-9-4-6-10(14)7-5-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyAZUQHWGRNWCTHJ-NSCUHMNNSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 175805985
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
(2S)-2-[3-(2,4-difluorophenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 86655515
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 117061276) is 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid is C/C=C/C(=O)NC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is AZUQHWGRNWCTHJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-3-12(16)15-11(13(17)18)8-9-4-6-10(14)7-5-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b3-2+.
What are the key properties of 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid?
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 117061276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).