2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate

C12H25NO4 — CID 103178228

IUPAC2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate
SMILESCOCCCOCCOC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H25NO4/c1-12(2,3)10(13)11(14)17-9-8-16-7-5-6-15-4/h10H,5-9,13H2,1-4H3/t10-/m1/s1
InChIKeyCHLCCSDRTJZRQL-SNVBAGLBSA-N
MW247.33 g/mol
LogP0.96
Rot. Bonds8

About 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate

2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 103178228) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID103178228
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate
SMILESCOCCCOCCOC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H25NO4/c1-12(2,3)10(13)11(14)17-9-8-16-7-5-6-15-4/h10H,5-9,13H2,1-4H3/t10-/m1/s1
InChIKeyCHLCCSDRTJZRQL-SNVBAGLBSA-N
XLogP0.96
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215
2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
CID 107019121
3-(2-methoxyethoxy)propyl 3-amino-2-methylbutanoate
CID 103403540
2-(3-methoxypropoxy)ethyl 2-(methylamino)propanoate
CID 103178278
2-(3-methoxypropoxy)ethyl 6-amino-2-methylheptanoate
CID 103178676
2-(3-methoxypropoxy)ethyl carbonochloridate
CID 103176615
2-amino-3-[3-(2-methoxyethoxy)propoxy]propanamide
CID 103400791
3-(2-methoxyethoxy)propyl 2-methoxyethyl carbonate
CID 87247503
2-(3-methoxypropoxy)ethyl 2-(aminomethyl)butanoate
CID 103178431
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanehydrazide
CID 103407191

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate (CID 103178228) is 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate is COCCCOCCOC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is CHLCCSDRTJZRQL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H25NO4/c1-12(2,3)10(13)11(14)17-9-8-16-7-5-6-15-4/h10H,5-9,13H2,1-4H3/t10-/m1/s1.
What are the key properties of 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate?
2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 247.33 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 103178228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).