3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid

C15H18N2O3 — CID 127265185

IUPAC3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C=Cc1ccncc1)C1CC1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11(15(19)20)10-17(13-3-4-13)14(18)5-2-12-6-8-16-9-7-12/h2,5-9,11,13H,3-4,10H2,1H3,(H,19,20)
InChIKeyLJSOMAFJTXXUDU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.81
Rot. Bonds6

About 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid

3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid (PubChem CID 127265185) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid
PubChem CID127265185
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C=Cc1ccncc1)C1CC1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11(15(19)20)10-17(13-3-4-13)14(18)5-2-12-6-8-16-9-7-12/h2,5-9,11,13H,3-4,10H2,1H3,(H,19,20)
InChIKeyLJSOMAFJTXXUDU-UHFFFAOYSA-N
XLogP1.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid (CID 127265185) is 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)C=Cc1ccncc1)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid?
The InChIKey is LJSOMAFJTXXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(15(19)20)10-17(13-3-4-13)14(18)5-2-12-6-8-16-9-7-12/h2,5-9,11,13H,3-4,10H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3-pyridin-4-ylprop-2-enoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 127265185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).