sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate

C8H14NNaO2 — CID 45356835

IUPACsodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate
SMILESC[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO2.Na/c1-6(7(10)11)9-5-8(2,3)4;/h5-6H,1-4H3,(H,10,11);/q;+1/p-1/b9-5+;/t6-;/m0./s1
InChIKeyAKDNYGQTQHQNCP-XMFGGKBSSA-M
MW179.19 g/mol
LogP-2.75
Rot. Bonds2

About sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate

sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate (PubChem CID 45356835) has the molecular formula C8H14NNaO2 and a molecular weight of 179.19 g/mol. Its IUPAC name is sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate
PubChem CID45356835
Molecular FormulaC8H14NNaO2
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Namesodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate
SMILESC[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO2.Na/c1-6(7(10)11)9-5-8(2,3)4;/h5-6H,1-4H3,(H,10,11);/q;+1/p-1/b9-5+;/t6-;/m0./s1
InChIKeyAKDNYGQTQHQNCP-XMFGGKBSSA-M
XLogP-2.75
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate?
The IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate (CID 45356835) is sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate.
What is the SMILES notation for sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate?
The canonical SMILES for sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate is C[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate?
The InChIKey is AKDNYGQTQHQNCP-XMFGGKBSSA-M. The full InChI is InChI=1S/C8H15NO2.Na/c1-6(7(10)11)9-5-8(2,3)4;/h5-6H,1-4H3,(H,10,11);/q;+1/p-1/b9-5+;/t6-;/m0./s1.
What are the key properties of sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate?
sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate has a molecular weight of 179.19 g/mol, XLogP of -2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(2,2-dimethylpropylideneamino)propanoate is sourced from PubChem (CID 45356835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).