3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid

C12H15ClN2O2 — CID 82317724

IUPAC3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1cccnc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-3-7-15(8-9(2)12(16)17)10-5-4-6-14-11(10)13/h3-6,9H,1,7-8H2,2H3,(H,16,17)
InChIKeyQTQXQEUNOCBUFJ-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.45
Rot. Bonds6

About 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid

3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid (PubChem CID 82317724) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
PubChem CID82317724
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1cccnc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-3-7-15(8-9(2)12(16)17)10-5-4-6-14-11(10)13/h3-6,9H,1,7-8H2,2H3,(H,16,17)
InChIKeyQTQXQEUNOCBUFJ-UHFFFAOYSA-N
XLogP2.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-3-pyridinyl)-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-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-[(2-chloro-3-pyridinyl)-(cyclopropanecarbonyl)amino]-2-methylpropanoic acid
CID 82321311
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
CID 86639381
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
3-[ethyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82318925

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid (CID 82317724) is 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid is C=CCN(CC(C)C(=O)O)c1cccnc1Cl.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid?
The InChIKey is QTQXQEUNOCBUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-7-15(8-9(2)12(16)17)10-5-4-6-14-11(10)13/h3-6,9H,1,7-8H2,2H3,(H,16,17).
What are the key properties of 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid?
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid has a molecular weight of 254.72 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82317724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).