sodium 2-[methyl(octanoyl)amino]acetate

C11H20NNaO3 — CID 71587219

IUPACsodium 2-[methyl(octanoyl)amino]acetate
SMILESCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO3.Na/c1-3-4-5-6-7-8-10(13)12(2)9-11(14)15;/h3-9H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyHNQGMCBXZSJSJY-UHFFFAOYSA-M
MW237.27 g/mol
LogP-2.44
Rot. Bonds8

About sodium 2-[methyl(octanoyl)amino]acetate

sodium 2-[methyl(octanoyl)amino]acetate (PubChem CID 71587219) has the molecular formula C11H20NNaO3 and a molecular weight of 237.27 g/mol. Its IUPAC name is sodium 2-[methyl(octanoyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl(octanoyl)amino]acetate
PubChem CID71587219
Molecular FormulaC11H20NNaO3
Molecular Weight237.27 g/mol
Exact Mass237.13
IUPAC Namesodium 2-[methyl(octanoyl)amino]acetate
SMILESCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO3.Na/c1-3-4-5-6-7-8-10(13)12(2)9-11(14)15;/h3-9H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyHNQGMCBXZSJSJY-UHFFFAOYSA-M
XLogP-2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl(octanoyl)amino]acetate?
The IUPAC name of sodium 2-[methyl(octanoyl)amino]acetate (CID 71587219) is sodium 2-[methyl(octanoyl)amino]acetate.
What is the SMILES notation for sodium 2-[methyl(octanoyl)amino]acetate?
The canonical SMILES for sodium 2-[methyl(octanoyl)amino]acetate is CCCCCCCC(=O)N(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(octanoyl)amino]acetate?
The InChIKey is HNQGMCBXZSJSJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO3.Na/c1-3-4-5-6-7-8-10(13)12(2)9-11(14)15;/h3-9H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(octanoyl)amino]acetate?
sodium 2-[methyl(octanoyl)amino]acetate has a molecular weight of 237.27 g/mol, XLogP of -2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(octanoyl)amino]acetate is sourced from PubChem (CID 71587219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).