2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid

C12H18N2O6 — CID 58637765

IUPAC2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid
SMILESC=CCC(NC(=O)CC)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O6/c1-3-5-7(13-9(15)4-2)11(18)14-8(12(19)20)6-10(16)17/h3,7-8H,1,4-6H2,2H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)
InChIKeyWOAILWVMVOEBRY-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.50
Rot. Bonds9

About 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid

2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid (PubChem CID 58637765) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid
PubChem CID58637765
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid
SMILESC=CCC(NC(=O)CC)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O6/c1-3-5-7(13-9(15)4-2)11(18)14-8(12(19)20)6-10(16)17/h3,7-8H,1,4-6H2,2H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)
InChIKeyWOAILWVMVOEBRY-UHFFFAOYSA-N
XLogP-0.50
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ala-Ala-Asp
CID 9838453
2-(Docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid
CID 73067798
2-(Icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid
CID 76578062
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]butanedioic acid
CID 60208727
2-(2-Aminobutanoylamino)butanedioic acid
CID 3565722
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanedioic acid
CID 11704915
2,3-Bis(prop-2-enylamino)butanedioic acid
CID 13186906
(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid
CID 14407413
(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid
CID 14407418
(E)-6-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid
CID 14407419
6-(L-alanylamino)-3-heptenedioic acid
CID 53935213
2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid
CID 54131897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid?
The IUPAC name of 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid (CID 58637765) is 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid.
What is the SMILES notation for 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid?
The canonical SMILES for 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid is C=CCC(NC(=O)CC)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid?
The InChIKey is WOAILWVMVOEBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-5-7(13-9(15)4-2)11(18)14-8(12(19)20)6-10(16)17/h3,7-8H,1,4-6H2,2H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20).
What are the key properties of 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid?
2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid has a molecular weight of 286.28 g/mol, XLogP of -0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propanoylamino)pent-4-enoylamino]butanedioic acid is sourced from PubChem (CID 58637765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).