2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid

C15H17BrFNO3 — CID 77061218

IUPAC2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)C=Cc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-2-3-11(15(20)21)9-18-14(19)7-4-10-8-12(16)5-6-13(10)17/h4-8,11H,2-3,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDRMSBNFVOLOACF-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.22
Rot. Bonds7

About 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid

2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid (PubChem CID 77061218) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
PubChem CID77061218
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)C=Cc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-2-3-11(15(20)21)9-18-14(19)7-4-10-8-12(16)5-6-13(10)17/h4-8,11H,2-3,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDRMSBNFVOLOACF-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.22
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-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 115344383
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751206
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid (CID 77061218) is 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid is CCCC(CNC(=O)C=Cc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid?
The InChIKey is DRMSBNFVOLOACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-3-11(15(20)21)9-18-14(19)7-4-10-8-12(16)5-6-13(10)17/h4-8,11H,2-3,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid?
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid has a molecular weight of 358.21 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid is sourced from PubChem (CID 77061218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).