3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid

C14H16ClNO3 — CID 82325395

IUPAC3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-3-8-16(9-10(2)14(18)19)13(17)11-4-6-12(15)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,18,19)
InChIKeyVGDPZFIZLIVEOK-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.69
Rot. Bonds6

About 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid

3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid (PubChem CID 82325395) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
PubChem CID82325395
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-3-8-16(9-10(2)14(18)19)13(17)11-4-6-12(15)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,18,19)
InChIKeyVGDPZFIZLIVEOK-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic 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

3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077702
3-[tert-butyl-(4-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 82325390
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
4-acetyl-N,N-bis(prop-2-enyl)benzamide
CID 67089080
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
CID 82325981
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82324892
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
CID 82324747
4-(3-methylbutoxy)-N,N-bis(prop-2-enyl)benzamide
CID 78784427

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid (CID 82325395) is 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid is C=CCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid?
The InChIKey is VGDPZFIZLIVEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-8-16(9-10(2)14(18)19)13(17)11-4-6-12(15)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,18,19).
What are the key properties of 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid?
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82325395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).