4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid

C15H20N2O3 — CID 60825706

IUPAC4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C15H20N2O3/c1-12(2)17(10-4-6-15(19)20)14(18)8-7-13-5-3-9-16-11-13/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyMROWGZIVRJMHST-BQYQJAHWSA-N
MW276.34 g/mol
LogP2.20
Rot. Bonds7

About 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid

4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid (PubChem CID 60825706) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
PubChem CID60825706
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C15H20N2O3/c1-12(2)17(10-4-6-15(19)20)14(18)8-7-13-5-3-9-16-11-13/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyMROWGZIVRJMHST-BQYQJAHWSA-N
XLogP2.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.20
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 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid (CID 60825706) is 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)/C=C/c1cccnc1.
What is the InChIKey of 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
The InChIKey is MROWGZIVRJMHST-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12(2)17(10-4-6-15(19)20)14(18)8-7-13-5-3-9-16-11-13/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 60825706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).