3-formamido-4-(trimethylazaniumyl)butanoate

C8H16N2O3 — CID 13393102

IUPAC3-formamido-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC=O
InChIInChI=1S/C8H16N2O3/c1-10(2,3)5-7(9-6-11)4-8(12)13/h6-7H,4-5H2,1-3H3,(H-,9,11,12,13)
InChIKeyXMNIOYRARUTZOJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP-2.05
Rot. Bonds6

About 3-formamido-4-(trimethylazaniumyl)butanoate

3-formamido-4-(trimethylazaniumyl)butanoate (PubChem CID 13393102) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-formamido-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-formamido-4-(trimethylazaniumyl)butanoate
PubChem CID13393102
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name3-formamido-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC=O
InChIInChI=1S/C8H16N2O3/c1-10(2,3)5-7(9-6-11)4-8(12)13/h6-7H,4-5H2,1-3H3,(H-,9,11,12,13)
InChIKeyXMNIOYRARUTZOJ-UHFFFAOYSA-N
XLogP-2.05
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-formamido-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-formamido-4-(trimethylazaniumyl)butanoate (CID 13393102) is 3-formamido-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-formamido-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-formamido-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC=O.
What is the InChIKey of 3-formamido-4-(trimethylazaniumyl)butanoate?
The InChIKey is XMNIOYRARUTZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-10(2,3)5-7(9-6-11)4-8(12)13/h6-7H,4-5H2,1-3H3,(H-,9,11,12,13).
What are the key properties of 3-formamido-4-(trimethylazaniumyl)butanoate?
3-formamido-4-(trimethylazaniumyl)butanoate has a molecular weight of 188.23 g/mol, XLogP of -2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 13393102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).