sodium 3-[methyl(octanoyl)amino]propanoate

C12H22NNaO3 — CID 102117325

IUPACsodium 3-[methyl(octanoyl)amino]propanoate
SMILESCCCCCCCC(=O)N(C)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H23NO3.Na/c1-3-4-5-6-7-8-11(14)13(2)10-9-12(15)16;/h3-10H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyPVRHXMBLCZIPML-UHFFFAOYSA-M
MW251.30 g/mol
LogP-2.05
Rot. Bonds9

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

sodium 3-[methyl(octanoyl)amino]propanoate (PubChem CID 102117325) has the molecular formula C12H22NNaO3 and a molecular weight of 251.30 g/mol. Its IUPAC name is sodium 3-[methyl(octanoyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[methyl(octanoyl)amino]propanoate
PubChem CID102117325
Molecular FormulaC12H22NNaO3
Molecular Weight251.30 g/mol
Exact Mass251.15
IUPAC Namesodium 3-[methyl(octanoyl)amino]propanoate
SMILESCCCCCCCC(=O)N(C)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H23NO3.Na/c1-3-4-5-6-7-8-11(14)13(2)10-9-12(15)16;/h3-10H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyPVRHXMBLCZIPML-UHFFFAOYSA-M
XLogP-2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 3-[methyl(octanoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-[methyl(octanoyl)amino]propanoate?
The IUPAC name of sodium 3-[methyl(octanoyl)amino]propanoate (CID 102117325) is sodium 3-[methyl(octanoyl)amino]propanoate.
What is the SMILES notation for sodium 3-[methyl(octanoyl)amino]propanoate?
The canonical SMILES for sodium 3-[methyl(octanoyl)amino]propanoate is CCCCCCCC(=O)N(C)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[methyl(octanoyl)amino]propanoate?
The InChIKey is PVRHXMBLCZIPML-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO3.Na/c1-3-4-5-6-7-8-11(14)13(2)10-9-12(15)16;/h3-10H2,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 3-[methyl(octanoyl)amino]propanoate?
sodium 3-[methyl(octanoyl)amino]propanoate has a molecular weight of 251.30 g/mol, XLogP of -2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[methyl(octanoyl)amino]propanoate is sourced from PubChem (CID 102117325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).