sodium;(2-aminoacetyl) dodecanoate;propanoate

C17H32NNaO5 — CID 175021150

IUPACsodium;(2-aminoacetyl) dodecanoate;propanoate
SMILESCCC(=O)[O-].CCCCCCCCCCCC(=O)OC(=O)CN.[Na+]
InChIInChI=1S/C14H27NO3.C3H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-13(16)18-14(17)12-15;1-2-3(4)5;/h2-12,15H2,1H3;2H2,1H3,(H,4,5);/q;;+1/p-1
InChIKeyNUTUDELLWDIUEB-UHFFFAOYSA-M
MW353.44 g/mol
LogP-0.91
Rot. Bonds12

About sodium;(2-aminoacetyl) dodecanoate;propanoate

sodium;(2-aminoacetyl) dodecanoate;propanoate (PubChem CID 175021150) has the molecular formula C17H32NNaO5 and a molecular weight of 353.44 g/mol. Its IUPAC name is sodium;(2-aminoacetyl) dodecanoate;propanoate.

Molecular Properties

Compound Namesodium;(2-aminoacetyl) dodecanoate;propanoate
PubChem CID175021150
Molecular FormulaC17H32NNaO5
Molecular Weight353.44 g/mol
Exact Mass353.22
IUPAC Namesodium;(2-aminoacetyl) dodecanoate;propanoate
SMILESCCC(=O)[O-].CCCCCCCCCCCC(=O)OC(=O)CN.[Na+]
InChIInChI=1S/C14H27NO3.C3H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-13(16)18-14(17)12-15;1-2-3(4)5;/h2-12,15H2,1H3;2H2,1H3,(H,4,5);/q;;+1/p-1
InChIKeyNUTUDELLWDIUEB-UHFFFAOYSA-M
XLogP-0.91
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 175984462
CID 175984462
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
sodium;hydride;octanoyl octadecanoate
CID 173299765
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
potassium 5-oxo-5-tetradecanoyloxypentanoate
CID 158283143
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686

Frequently Asked Questions

What is the IUPAC name of sodium;(2-aminoacetyl) dodecanoate;propanoate?
The IUPAC name of sodium;(2-aminoacetyl) dodecanoate;propanoate (CID 175021150) is sodium;(2-aminoacetyl) dodecanoate;propanoate.
What is the SMILES notation for sodium;(2-aminoacetyl) dodecanoate;propanoate?
The canonical SMILES for sodium;(2-aminoacetyl) dodecanoate;propanoate is CCC(=O)[O-].CCCCCCCCCCCC(=O)OC(=O)CN.[Na+].
What is the InChIKey of sodium;(2-aminoacetyl) dodecanoate;propanoate?
The InChIKey is NUTUDELLWDIUEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27NO3.C3H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-13(16)18-14(17)12-15;1-2-3(4)5;/h2-12,15H2,1H3;2H2,1H3,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;(2-aminoacetyl) dodecanoate;propanoate?
sodium;(2-aminoacetyl) dodecanoate;propanoate has a molecular weight of 353.44 g/mol, XLogP of -0.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2-aminoacetyl) dodecanoate;propanoate is sourced from PubChem (CID 175021150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).