sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid

C16H32NNaO2 — CID 173211739

IUPACsodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid
SMILESCCCCCCCCCC/C=N/[C@H](C(=O)O)C(C)C.[H-].[Na+]
InChIInChI=1S/C16H31NO2.Na.H/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19;;/h13-15H,4-12H2,1-3H3,(H,18,19);;/q;+1;-1/b17-13+;;/t15-;;/m0../s1
InChIKeyJLWIBRJNCTYMFT-LDUJDGBCSA-N
MW293.43 g/mol
LogP1.81
Rot. Bonds12

About sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid

sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid (PubChem CID 173211739) has the molecular formula C16H32NNaO2 and a molecular weight of 293.43 g/mol. Its IUPAC name is sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid.

Molecular Properties

Compound Namesodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid
PubChem CID173211739
Molecular FormulaC16H32NNaO2
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Namesodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid
SMILESCCCCCCCCCC/C=N/[C@H](C(=O)O)C(C)C.[H-].[Na+]
InChIInChI=1S/C16H31NO2.Na.H/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19;;/h13-15H,4-12H2,1-3H3,(H,18,19);;/q;+1;-1/b17-13+;;/t15-;;/m0../s1
InChIKeyJLWIBRJNCTYMFT-LDUJDGBCSA-N
XLogP1.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid?
The IUPAC name of sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid (CID 173211739) is sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid.
What is the SMILES notation for sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid?
The canonical SMILES for sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid is CCCCCCCCCC/C=N/[C@H](C(=O)O)C(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid?
The InChIKey is JLWIBRJNCTYMFT-LDUJDGBCSA-N. The full InChI is InChI=1S/C16H31NO2.Na.H/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19;;/h13-15H,4-12H2,1-3H3,(H,18,19);;/q;+1;-1/b17-13+;;/t15-;;/m0../s1.
What are the key properties of sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid?
sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid has a molecular weight of 293.43 g/mol, XLogP of 1.81, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid is sourced from PubChem (CID 173211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).