2-amino-2-(trimethylazaniumyl)pent-4-enoate

C8H16N2O2 — CID 87196061

IUPAC2-amino-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CCC(N)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H16N2O2/c1-5-6-8(9,7(11)12)10(2,3)4/h5H,1,6,9H2,2-4H3
InChIKeyNPBFOGQJWINMPM-UHFFFAOYSA-N
MW172.23 g/mol
LogP-1.33
Rot. Bonds4

About 2-amino-2-(trimethylazaniumyl)pent-4-enoate

2-amino-2-(trimethylazaniumyl)pent-4-enoate (PubChem CID 87196061) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-amino-2-(trimethylazaniumyl)pent-4-enoate.

Molecular Properties

Compound Name2-amino-2-(trimethylazaniumyl)pent-4-enoate
PubChem CID87196061
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-amino-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CCC(N)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H16N2O2/c1-5-6-8(9,7(11)12)10(2,3)4/h5H,1,6,9H2,2-4H3
InChIKeyNPBFOGQJWINMPM-UHFFFAOYSA-N
XLogP-1.33
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(trimethylazaniumyl)pent-4-enoate?
The IUPAC name of 2-amino-2-(trimethylazaniumyl)pent-4-enoate (CID 87196061) is 2-amino-2-(trimethylazaniumyl)pent-4-enoate.
What is the SMILES notation for 2-amino-2-(trimethylazaniumyl)pent-4-enoate?
The canonical SMILES for 2-amino-2-(trimethylazaniumyl)pent-4-enoate is C=CCC(N)(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-amino-2-(trimethylazaniumyl)pent-4-enoate?
The InChIKey is NPBFOGQJWINMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5-6-8(9,7(11)12)10(2,3)4/h5H,1,6,9H2,2-4H3.
What are the key properties of 2-amino-2-(trimethylazaniumyl)pent-4-enoate?
2-amino-2-(trimethylazaniumyl)pent-4-enoate has a molecular weight of 172.23 g/mol, XLogP of -1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(trimethylazaniumyl)pent-4-enoate is sourced from PubChem (CID 87196061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).