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

C15H17BrFNO3 — CID 82010450

IUPAC5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H17BrFNO3/c1-10(2-7-15(20)21)9-18-14(19)6-3-11-8-12(16)4-5-13(11)17/h3-6,8,10H,2,7,9H2,1H3,(H,18,19)(H,20,21)/b6-3+
InChIKeyKJABUMRUFWSFBX-ZZXKWVIFSA-N
MW358.21 g/mol
LogP3.22
Rot. Bonds7

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

5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 82010450) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID82010450
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H17BrFNO3/c1-10(2-7-15(20)21)9-18-14(19)6-3-11-8-12(16)4-5-13(11)17/h3-6,8,10H,2,7,9H2,1H3,(H,18,19)(H,20,21)/b6-3+
InChIKeyKJABUMRUFWSFBX-ZZXKWVIFSA-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'}

Analyze 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524
(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
2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010200
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 82010450) is 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is KJABUMRUFWSFBX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-10(2-7-15(20)21)9-18-14(19)6-3-11-8-12(16)4-5-13(11)17/h3-6,8,10H,2,7,9H2,1H3,(H,18,19)(H,20,21)/b6-3+.
What are the key properties of 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic 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 5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82010450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).