sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate

C10H18NNaO2 — CID 134892439

IUPACsodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
SMILESCC(C)[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C10H19NO2.Na/c1-7(2)8(9(12)13)11-6-10(3,4)5;/h6-8H,1-5H3,(H,12,13);/q;+1/p-1/b11-6+;/t8-;/m0./s1
InChIKeyCRXIWGOSDMDGQP-LIUVTHHLSA-M
MW207.25 g/mol
LogP-2.12
Rot. Bonds3

About sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate

sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate (PubChem CID 134892439) has the molecular formula C10H18NNaO2 and a molecular weight of 207.25 g/mol. Its IUPAC name is sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
PubChem CID134892439
Molecular FormulaC10H18NNaO2
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Namesodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
SMILESCC(C)[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C10H19NO2.Na/c1-7(2)8(9(12)13)11-6-10(3,4)5;/h6-8H,1-5H3,(H,12,13);/q;+1/p-1/b11-6+;/t8-;/m0./s1
InChIKeyCRXIWGOSDMDGQP-LIUVTHHLSA-M
XLogP-2.12
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-propan-2-yl-4H-1,3-oxazol-5-one
CID 14905591
(S)-2-[2,2-Dimethyl-prop-(E)-ylideneamino]-propionate sodium
CID 45356835
Methyl 3-methyl-2-(2-methylpropylideneamino)butanoate
CID 85106742
(2R)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoic acid
CID 89787674
methyl (2S)-2-(2-methylpropylideneamino)butanoate
CID 166078676
methyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
CID 10058235
(E)-N-(2-Methylpropylidene)-L-valine
CID 14469825
sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
CID 23668447
(2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoic acid
CID 86740762
methyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
CID 101758258
(2S)-3-methyl-2-(propylideneamino)butanoic acid
CID 131224038
N-Neopentylidene-L-valine ethyl ester
CID 165360280

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
The IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate (CID 134892439) is sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate.
What is the SMILES notation for sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
The canonical SMILES for sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate is CC(C)[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
The InChIKey is CRXIWGOSDMDGQP-LIUVTHHLSA-M. The full InChI is InChI=1S/C10H19NO2.Na/c1-7(2)8(9(12)13)11-6-10(3,4)5;/h6-8H,1-5H3,(H,12,13);/q;+1/p-1/b11-6+;/t8-;/m0./s1.
What are the key properties of sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate has a molecular weight of 207.25 g/mol, XLogP of -2.12, 3 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)-3-methylbutanoate is sourced from PubChem (CID 134892439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).