3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid

C8H13NO3 — CID 87445237

IUPAC3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NCC=C=O
InChIInChI=1S/C8H13NO3/c1-8(2,6-7(11)12)9-4-3-5-10/h3,9H,4,6H2,1-2H3,(H,11,12)
InChIKeyOFPAMXAIMADHPB-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.22
Rot. Bonds5

About 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid

3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid (PubChem CID 87445237) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid
PubChem CID87445237
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NCC=C=O
InChIInChI=1S/C8H13NO3/c1-8(2,6-7(11)12)9-4-3-5-10/h3,9H,4,6H2,1-2H3,(H,11,12)
InChIKeyOFPAMXAIMADHPB-UHFFFAOYSA-N
XLogP0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid (CID 87445237) is 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid is CC(C)(CC(=O)O)NCC=C=O.
What is the InChIKey of 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid?
The InChIKey is OFPAMXAIMADHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,6-7(11)12)9-4-3-5-10/h3,9H,4,6H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid?
3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-oxoprop-2-enylamino)butanoic acid is sourced from PubChem (CID 87445237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).