(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid

C15H19NO3 — CID 120694168

IUPAC(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-5-6-13(15(18)19)16-14(17)12-8-7-10(2)11(3)9-12/h4-5,7-9,13H,6H2,1-3H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyJFVYSUNHCLMDCV-SNAWJCMRSA-N
MW261.32 g/mol
LogP2.45
Rot. Bonds5

About (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid

(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid (PubChem CID 120694168) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
PubChem CID120694168
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-5-6-13(15(18)19)16-14(17)12-8-7-10(2)11(3)9-12/h4-5,7-9,13H,6H2,1-3H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyJFVYSUNHCLMDCV-SNAWJCMRSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-[(3,4-dimethylbenzoyl)amino]hex-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

(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid
CID 120693885
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid
CID 120692866
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid (CID 120694168) is (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid?
The InChIKey is JFVYSUNHCLMDCV-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-6-13(15(18)19)16-14(17)12-8-7-10(2)11(3)9-12/h4-5,7-9,13H,6H2,1-3H3,(H,16,17)(H,18,19)/b5-4+.
What are the key properties of (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid?
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).