sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate

C11H20NNaO2 — CID 23668447

IUPACsodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
SMILESCC(C)C[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO2.Na/c1-8(2)6-9(10(13)14)12-7-11(3,4)5;/h7-9H,6H2,1-5H3,(H,13,14);/q;+1/p-1/b12-7+;/t9-;/m0./s1
InChIKeyPSIUKGIBODZHFR-UGQUMZJPSA-M
MW221.28 g/mol
LogP-1.73
Rot. Bonds4

About sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate

sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate (PubChem CID 23668447) has the molecular formula C11H20NNaO2 and a molecular weight of 221.28 g/mol. Its IUPAC name is sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Namesodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
PubChem CID23668447
Molecular FormulaC11H20NNaO2
Molecular Weight221.28 g/mol
Exact Mass221.14
IUPAC Namesodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
SMILESCC(C)C[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO2.Na/c1-8(2)6-9(10(13)14)12-7-11(3,4)5;/h7-9H,6H2,1-5H3,(H,13,14);/q;+1/p-1/b12-7+;/t9-;/m0./s1
InChIKeyPSIUKGIBODZHFR-UGQUMZJPSA-M
XLogP-1.73
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-Methyl-pyrroline-5-carboxylate
CID 91819834
sodium (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
CID 134892439
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
Tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
CID 58933957
Ethyl 4-methyl-2-(propylideneamino)pentanoate
CID 155016448
(2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoic acid
CID 10560941
methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
CID 10856827
sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate
CID 23662421
methyl (2S)-2-(butylideneamino)-4-methylpentanoate
CID 24805671
methyl (2S,3S)-2-(butylideneamino)-3-methylpentanoate
CID 101628773
methyl (2S,3S)-3-methyl-2-(2-methylpropylideneamino)pentanoate
CID 101628774
methyl (2S,3S)-3-methyl-2-(pentylideneamino)pentanoate
CID 101628775

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
The IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate (CID 23668447) is sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate.
What is the SMILES notation for sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
The canonical SMILES for sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate is CC(C)C[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
The InChIKey is PSIUKGIBODZHFR-UGQUMZJPSA-M. The full InChI is InChI=1S/C11H21NO2.Na/c1-8(2)6-9(10(13)14)12-7-11(3,4)5;/h7-9H,6H2,1-5H3,(H,13,14);/q;+1/p-1/b12-7+;/t9-;/m0./s1.
What are the key properties of sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate has a molecular weight of 221.28 g/mol, XLogP of -1.73, 4 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)-4-methylpentanoate is sourced from PubChem (CID 23668447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).