2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid

C13H14BrNO3 — CID 107981530

IUPAC2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)c1cccc(C)c1Br)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-3-5-10(13(17)18)15-12(16)9-7-4-6-8(2)11(9)14/h3-4,6-7,10H,1,5H2,2H3,(H,15,16)(H,17,18)
InChIKeyQAAYSCLLOWKSEA-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.52
Rot. Bonds5

About 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid

2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid (PubChem CID 107981530) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
PubChem CID107981530
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)c1cccc(C)c1Br)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-3-5-10(13(17)18)15-12(16)9-7-4-6-8(2)11(9)14/h3-4,6-7,10H,1,5H2,2H3,(H,15,16)(H,17,18)
InChIKeyQAAYSCLLOWKSEA-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic 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

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
CID 104548190
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
2-[(4-amino-2-methoxybenzoyl)amino]pent-4-enoic acid
CID 107207977
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid (CID 107981530) is 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid is C=CCC(NC(=O)c1cccc(C)c1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid?
The InChIKey is QAAYSCLLOWKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-5-10(13(17)18)15-12(16)9-7-4-6-8(2)11(9)14/h3-4,6-7,10H,1,5H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid?
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid is sourced from PubChem (CID 107981530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).