2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid

C13H14FNO3 — CID 43387222

IUPAC2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FNO3/c1-2-11(13(17)18)15-12(16)7-6-9-4-3-5-10(14)8-9/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyVSGIKGWVGLBEIQ-VOTSOKGWSA-N
MW251.26 g/mol
LogP1.82
Rot. Bonds5

About 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43387222) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43387222
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FNO3/c1-2-11(13(17)18)15-12(16)7-6-9-4-3-5-10(14)8-9/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyVSGIKGWVGLBEIQ-VOTSOKGWSA-N
XLogP1.82
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 ≤ 51.82
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

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79793129
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid (CID 43387222) is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid is CCC(NC(=O)/C=C/c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is VSGIKGWVGLBEIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-11(13(17)18)15-12(16)7-6-9-4-3-5-10(14)8-9/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43387222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).