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

C14H15BrFNO3 — CID 43630606

IUPAC2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C14H15BrFNO3/c1-2-3-12(14(19)20)17-13(18)7-4-9-8-10(15)5-6-11(9)16/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b7-4+
InChIKeyVFYHGDDSCDKBRH-QPJJXVBHSA-N
MW344.18 g/mol
LogP2.97
Rot. Bonds6

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

2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43630606) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43630606
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C14H15BrFNO3/c1-2-3-12(14(19)20)17-13(18)7-4-9-8-10(15)5-6-11(9)16/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b7-4+
InChIKeyVFYHGDDSCDKBRH-QPJJXVBHSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.97
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

4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid (CID 43630606) is 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid is CCCC(NC(=O)/C=C/c1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is VFYHGDDSCDKBRH-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-2-3-12(14(19)20)17-13(18)7-4-9-8-10(15)5-6-11(9)16/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b7-4+.
What are the key properties of 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid?
2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 344.18 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43630606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).