[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium

C10H21N2O3+ — CID 13393107

IUPAC[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
SMILESCCC(=O)NC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1
InChIKeyRVNNDZUTDOPWRO-UHFFFAOYSA-O
MW217.29 g/mol
LogP0.06
Rot. Bonds6

About [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium

[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium (PubChem CID 13393107) has the molecular formula C10H21N2O3+ and a molecular weight of 217.29 g/mol. Its IUPAC name is [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
PubChem CID13393107
Molecular FormulaC10H21N2O3+
Molecular Weight217.29 g/mol
Exact Mass217.15
IUPAC Name[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
SMILESCCC(=O)NC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1
InChIKeyRVNNDZUTDOPWRO-UHFFFAOYSA-O
XLogP0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carboxy-2-(propanoylamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium (CID 13393107) is [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium is CCC(=O)NC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium?
The InChIKey is RVNNDZUTDOPWRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1.
What are the key properties of [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium?
[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium has a molecular weight of 217.29 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(propanoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 13393107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).