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

C13H12FNO5 — CID 78910331

IUPAC2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C13H12FNO5/c14-9-4-2-1-3-8(9)5-6-11(16)15-10(13(19)20)7-12(17)18/h1-6,10H,7H2,(H,15,16)(H,17,18)(H,19,20)/b6-5+
InChIKeyCVIXJUMRABJMRR-AATRIKPKSA-N
MW281.24 g/mol
LogP0.88
Rot. Bonds6

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

2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid (PubChem CID 78910331) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
PubChem CID78910331
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C13H12FNO5/c14-9-4-2-1-3-8(9)5-6-11(16)15-10(13(19)20)7-12(17)18/h1-6,10H,7H2,(H,15,16)(H,17,18)(H,19,20)/b6-5+
InChIKeyCVIXJUMRABJMRR-AATRIKPKSA-N
XLogP0.88
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.88
H-Bond Donors ≤ 53
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-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238672
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
(E)-3-(2-fluorophenyl)prop-2-enehydrazide
CID 43236608
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid?
The IUPAC name of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid (CID 78910331) is 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)/C=C/c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid?
The InChIKey is CVIXJUMRABJMRR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12FNO5/c14-9-4-2-1-3-8(9)5-6-11(16)15-10(13(19)20)7-12(17)18/h1-6,10H,7H2,(H,15,16)(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid?
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid has a molecular weight of 281.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 78910331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).