2-Aminoacetic acid;3-methylbut-2-enal

C₇H₁₃NO₃ — CID 118437379

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 Name: 2-Aminoacetic acid;3-methylbut-2-enal
• PubChem CID: 118437379
• Molecular Formula: C₇H₁₃NO₃
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.09
• IUPAC Name: 2-aminoacetic acid;3-methylbut-2-enal
• SMILES: CC(C)=CC=O.NCC(=O)O
• InChI: InChI=1S/C5H8O.C2H5NO2/c1-5(2)3-4-6;3-1-2(4)5/h3-4H,1-2H3;1,3H2,(H,4,5)
• InChIKey: XPHHHBQPTGKRRF-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.18
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 118437379 — identifiers, structure, computed properties (public domain)

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