2-aminoacetic acid;3-methylbut-2-enal

C7H13NO3 — CID 118437379

IUPAC2-aminoacetic acid;3-methylbut-2-enal
SMILESCC(C)=CC=O.NCC(=O)O
InChIInChI=1S/C5H8O.C2H5NO2/c1-5(2)3-4-6;3-1-2(4)5/h3-4H,1-2H3;1,3H2,(H,4,5)
InChIKeyXPHHHBQPTGKRRF-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.18
Rot. Bonds2

About 2-aminoacetic acid;3-methylbut-2-enal

2-aminoacetic acid;3-methylbut-2-enal (PubChem CID 118437379) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-aminoacetic acid;3-methylbut-2-enal.

Molecular Properties

Compound Name2-aminoacetic acid;3-methylbut-2-enal
PubChem CID118437379
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-aminoacetic acid;3-methylbut-2-enal
SMILESCC(C)=CC=O.NCC(=O)O
InChIInChI=1S/C5H8O.C2H5NO2/c1-5(2)3-4-6;3-1-2(4)5/h3-4H,1-2H3;1,3H2,(H,4,5)
InChIKeyXPHHHBQPTGKRRF-UHFFFAOYSA-N
XLogP0.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;3-methylbut-2-enal?
The IUPAC name of 2-aminoacetic acid;3-methylbut-2-enal (CID 118437379) is 2-aminoacetic acid;3-methylbut-2-enal.
What is the SMILES notation for 2-aminoacetic acid;3-methylbut-2-enal?
The canonical SMILES for 2-aminoacetic acid;3-methylbut-2-enal is CC(C)=CC=O.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;3-methylbut-2-enal?
The InChIKey is XPHHHBQPTGKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C2H5NO2/c1-5(2)3-4-6;3-1-2(4)5/h3-4H,1-2H3;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;3-methylbut-2-enal?
2-aminoacetic acid;3-methylbut-2-enal has a molecular weight of 159.18 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;3-methylbut-2-enal is sourced from PubChem (CID 118437379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).