3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid

C21H33NO6 — CID 101320536

IUPAC3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid
SMILESCC/C=C/CCC(=O)N(C(=O)CC/C=C/CC)C(CC(=O)O)C(=O)OCCC
InChIInChI=1S/C21H33NO6/c1-4-7-9-11-13-18(23)22(19(24)14-12-10-8-5-2)17(16-20(25)26)21(27)28-15-6-3/h7-10,17H,4-6,11-16H2,1-3H3,(H,25,26)/b9-7+,10-8+
InChIKeyCZQPDBNSKNQYEV-FIFLTTCUSA-N
MW395.50 g/mol
LogP3.63
Rot. Bonds14

About 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid

3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid (PubChem CID 101320536) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid.

Molecular Properties

Compound Name3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid
PubChem CID101320536
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid
SMILESCC/C=C/CCC(=O)N(C(=O)CC/C=C/CC)C(CC(=O)O)C(=O)OCCC
InChIInChI=1S/C21H33NO6/c1-4-7-9-11-13-18(23)22(19(24)14-12-10-8-5-2)17(16-20(25)26)21(27)28-15-6-3/h7-10,17H,4-6,11-16H2,1-3H3,(H,25,26)/b9-7+,10-8+
InChIKeyCZQPDBNSKNQYEV-FIFLTTCUSA-N
XLogP3.63
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic 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-[bis[(E)-hept-4-enoyl]amino]-4-ethenoxy-4-oxobutanoic acid
CID 101320516
sodium 2-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoate
CID 101320565
3-[di(hept-6-enoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 101320480
hept-4-enoic acid;hydrochloride
CID 143782457
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 91478873
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;ethane-1,2-diamine
CID 72946336
3-hydroxyundeca-4,8-dienoic acid
CID 57374118
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
CID 57233367
2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
CID 18371064
3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
CID 101320422

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid?
The IUPAC name of 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid (CID 101320536) is 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid.
What is the SMILES notation for 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid?
The canonical SMILES for 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid is CC/C=C/CCC(=O)N(C(=O)CC/C=C/CC)C(CC(=O)O)C(=O)OCCC.
What is the InChIKey of 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid?
The InChIKey is CZQPDBNSKNQYEV-FIFLTTCUSA-N. The full InChI is InChI=1S/C21H33NO6/c1-4-7-9-11-13-18(23)22(19(24)14-12-10-8-5-2)17(16-20(25)26)21(27)28-15-6-3/h7-10,17H,4-6,11-16H2,1-3H3,(H,25,26)/b9-7+,10-8+.
What are the key properties of 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid?
3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(E)-hept-4-enoyl]amino]-4-oxo-4-propoxybutanoic acid is sourced from PubChem (CID 101320536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).