4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

C13H12BrFN2O4 — CID 43240229

IUPAC4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)/C=C/c1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C13H12BrFN2O4/c14-8-2-3-9(15)7(5-8)1-4-12(19)17-10(13(20)21)6-11(16)18/h1-5,10H,6H2,(H2,16,18)(H,17,19)(H,20,21)/b4-1+
InChIKeyASLMQGWHSQOHDA-DAFODLJHSA-N
MW359.15 g/mol
LogP1.05
Rot. Bonds6

About 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 43240229) has the molecular formula C13H12BrFN2O4 and a molecular weight of 359.15 g/mol. Its IUPAC name is 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID43240229
Molecular FormulaC13H12BrFN2O4
Molecular Weight359.15 g/mol
Exact Mass358.00
IUPAC Name4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)/C=C/c1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C13H12BrFN2O4/c14-8-2-3-9(15)7(5-8)1-4-12(19)17-10(13(20)21)6-11(16)18/h1-5,10H,6H2,(H2,16,18)(H,17,19)(H,20,21)/b4-1+
InChIKeyASLMQGWHSQOHDA-DAFODLJHSA-N
XLogP1.05
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 51.05
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-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
3-(5-bromo-2-fluorophenyl)-N-[(E)-hydrazinylidenemethyl]prop-2-enamide
CID 137156597
(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]butanedioic acid
CID 78910331
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (CID 43240229) is 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)/C=C/c1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is ASLMQGWHSQOHDA-DAFODLJHSA-N. The full InChI is InChI=1S/C13H12BrFN2O4/c14-8-2-3-9(15)7(5-8)1-4-12(19)17-10(13(20)21)6-11(16)18/h1-5,10H,6H2,(H2,16,18)(H,17,19)(H,20,21)/b4-1+.
What are the key properties of 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 359.15 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43240229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).