ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid

C15H20N2O5 — CID 144568230

IUPACethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC.COC(=O)CCC(=O)Nc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H14N2O5.C2H6/c1-20-13(19)7-5-11(16)15-10-4-2-9(8-14-10)3-6-12(17)18;1-2/h2-4,6,8H,5,7H2,1H3,(H,17,18)(H,14,15,16);1-2H3/b6-3+;
InChIKeyJRCGQAQYNXQNIH-ZIKNSQGESA-N
MW308.33 g/mol
LogP2.10
Rot. Bonds6

About ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid

ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 144568230) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID144568230
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC.COC(=O)CCC(=O)Nc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H14N2O5.C2H6/c1-20-13(19)7-5-11(16)15-10-4-2-9(8-14-10)3-6-12(17)18;1-2/h2-4,6,8H,5,7H2,1H3,(H,17,18)(H,14,15,16);1-2H3/b6-3+;
InChIKeyJRCGQAQYNXQNIH-ZIKNSQGESA-N
XLogP2.10
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-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

methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 90061168
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
CID 126759173
3-[6-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 123951994
methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)-2-pyridinyl]amino]butanoate
CID 89444199
methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 131735591
(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate
CID 22139115
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
CID 89443941
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 144568230) is ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid is CC.COC(=O)CCC(=O)Nc1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JRCGQAQYNXQNIH-ZIKNSQGESA-N. The full InChI is InChI=1S/C13H14N2O5.C2H6/c1-20-13(19)7-5-11(16)15-10-4-2-9(8-14-10)3-6-12(17)18;1-2/h2-4,6,8H,5,7H2,1H3,(H,17,18)(H,14,15,16);1-2H3/b6-3+;.
What are the key properties of ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid?
ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 144568230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).