4-(but-3-enylamino)-4-oxobutanoic acid

C8H13NO3 — CID 86052087

IUPAC4-(but-3-enylamino)-4-oxobutanoic acid
SMILESC=CCCNC(=O)CCC(=O)O
InChIInChI=1S/C8H13NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h2H,1,3-6H2,(H,9,10)(H,11,12)
InChIKeyYZHICDGUELYTRG-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds6

About 4-(but-3-enylamino)-4-oxobutanoic acid

4-(but-3-enylamino)-4-oxobutanoic acid (PubChem CID 86052087) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(but-3-enylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(but-3-enylamino)-4-oxobutanoic acid
PubChem CID86052087
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-(but-3-enylamino)-4-oxobutanoic acid
SMILESC=CCCNC(=O)CCC(=O)O
InChIInChI=1S/C8H13NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h2H,1,3-6H2,(H,9,10)(H,11,12)
InChIKeyYZHICDGUELYTRG-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Stk003242
CID 5157666
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3-(Prop-2-enylcarbamoyl)but-3-enoic acid
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2-Methylidene-4-(prop-2-enoylamino)butanoic acid
CID 21652522
3-(Butylcarbamoyl)but-3-enoic acid
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4-[[(E)-3-methylbut-1-enyl]amino]-4-oxobutanoic acid
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3-(Pent-4-enoylamino)propanoic acid
CID 57874017
4-(Pent-4-enoylamino)butanoic acid
CID 57874078
2,3-Dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
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(R)-N-Allyl-2-methyl-succinamic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(but-3-enylamino)-4-oxobutanoic acid (CID 86052087) is 4-(but-3-enylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(but-3-enylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(but-3-enylamino)-4-oxobutanoic acid is C=CCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-(but-3-enylamino)-4-oxobutanoic acid?
The InChIKey is YZHICDGUELYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h2H,1,3-6H2,(H,9,10)(H,11,12).
What are the key properties of 4-(but-3-enylamino)-4-oxobutanoic acid?
4-(but-3-enylamino)-4-oxobutanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-4-oxobutanoic acid is sourced from PubChem (CID 86052087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).