sodium 3-[dodecanoyl(methyl)amino]propanoate

C16H30NNaO3 — CID 23679011

IUPACsodium 3-[dodecanoyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCC(=O)N(C)CCC(=O)[O-].[Na+]
InChIInChI=1S/C16H31NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20;/h3-14H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyLOBXNKKFDKXXQW-UHFFFAOYSA-M
MW307.41 g/mol
LogP-0.49
Rot. Bonds13

About sodium 3-[dodecanoyl(methyl)amino]propanoate

sodium 3-[dodecanoyl(methyl)amino]propanoate (PubChem CID 23679011) has the molecular formula C16H30NNaO3 and a molecular weight of 307.41 g/mol. Its IUPAC name is sodium 3-[dodecanoyl(methyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[dodecanoyl(methyl)amino]propanoate
PubChem CID23679011
Molecular FormulaC16H30NNaO3
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Namesodium 3-[dodecanoyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCC(=O)N(C)CCC(=O)[O-].[Na+]
InChIInChI=1S/C16H31NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20;/h3-14H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyLOBXNKKFDKXXQW-UHFFFAOYSA-M
XLogP-0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 5-0.49
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 3-[dodecanoyl(methyl)amino]propanoate?
The IUPAC name of sodium 3-[dodecanoyl(methyl)amino]propanoate (CID 23679011) is sodium 3-[dodecanoyl(methyl)amino]propanoate.
What is the SMILES notation for sodium 3-[dodecanoyl(methyl)amino]propanoate?
The canonical SMILES for sodium 3-[dodecanoyl(methyl)amino]propanoate is CCCCCCCCCCCC(=O)N(C)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[dodecanoyl(methyl)amino]propanoate?
The InChIKey is LOBXNKKFDKXXQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20;/h3-14H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-[dodecanoyl(methyl)amino]propanoate?
sodium 3-[dodecanoyl(methyl)amino]propanoate has a molecular weight of 307.41 g/mol, XLogP of -0.49, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[dodecanoyl(methyl)amino]propanoate is sourced from PubChem (CID 23679011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).