sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate

C21H40NNaO3 — CID 166060190

IUPACsodium 2-[methyl(16-methylheptadecanoyl)amino]acetate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO3.Na/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(23)22(3)18-21(24)25;/h19H,4-18H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyKCYVCAJNYSKLQU-UHFFFAOYSA-M
MW377.55 g/mol
LogP1.32
Rot. Bonds17

About sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate

sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate (PubChem CID 166060190) has the molecular formula C21H40NNaO3 and a molecular weight of 377.55 g/mol. Its IUPAC name is sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl(16-methylheptadecanoyl)amino]acetate
PubChem CID166060190
Molecular FormulaC21H40NNaO3
Molecular Weight377.55 g/mol
Exact Mass377.29
IUPAC Namesodium 2-[methyl(16-methylheptadecanoyl)amino]acetate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO3.Na/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(23)22(3)18-21(24)25;/h19H,4-18H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyKCYVCAJNYSKLQU-UHFFFAOYSA-M
XLogP1.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 51.32
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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Related Compounds

Sodium Lauroyl Sarcosinate
CID 23668817
Myristoyl Sarcosine
CID 104234
Stearoyl Sarcosine
CID 67339
Sodium Palmitoyl Sarcosinate
CID 23681905
Sodium Myristoyl Sarcosinate
CID 23687235
Isostearamidopropyl Betaine
CID 71465860
Palmitoyl sarcosine
CID 192766
Glycine, N-(2-(bis(carboxymethyl)amino)ethyl)-N-(1-oxododecyl)-, sodium salt (1:?)
CID 44151922
Sodium stearoyl sarcosinate
CID 23678885
Acetyl carboxymethyl palmitoyl glycine
CID 71587150
N-(15-methyl-hexadecanoyl) glycine
CID 138454225
Glycine, N-(carboxymethyl)-N-(1-oxododecyl)-, sodium salt (1:2)
CID 167716

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate?
The IUPAC name of sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate (CID 166060190) is sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate.
What is the SMILES notation for sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate?
The canonical SMILES for sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate is CC(C)CCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate?
The InChIKey is KCYVCAJNYSKLQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41NO3.Na/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(23)22(3)18-21(24)25;/h19H,4-18H2,1-3H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate?
sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate has a molecular weight of 377.55 g/mol, XLogP of 1.32, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate is sourced from PubChem (CID 166060190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).