3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate

C8H17N3O3 — CID 13393118

IUPAC3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(N)=O
InChIInChI=1S/C8H17N3O3/c1-11(2,3)5-6(4-7(12)13)10-8(9)14/h6H,4-5H2,1-3H3,(H3-,9,10,12,13,14)
InChIKeyQACFEMAHRBRUMU-UHFFFAOYSA-N
MW203.24 g/mol
LogP-2.13
Rot. Bonds5

About 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate

3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 13393118) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID13393118
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(N)=O
InChIInChI=1S/C8H17N3O3/c1-11(2,3)5-6(4-7(12)13)10-8(9)14/h6H,4-5H2,1-3H3,(H3-,9,10,12,13,14)
InChIKeyQACFEMAHRBRUMU-UHFFFAOYSA-N
XLogP-2.13
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate (CID 13393118) is 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC(N)=O.
What is the InChIKey of 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is QACFEMAHRBRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-11(2,3)5-6(4-7(12)13)10-8(9)14/h6H,4-5H2,1-3H3,(H3-,9,10,12,13,14).
What are the key properties of 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate?
3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 203.24 g/mol, XLogP of -2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 13393118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).