2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate

C12H25NO5S — CID 87305409

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCOCCOCCOCCOC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H25NO5S/c1-15-4-5-16-6-7-17-8-9-18-12(14)11(13)3-10-19-2/h11H,3-10,13H2,1-2H3/t11-/m0/s1
InChIKeyDCRVTAHEQOUSJI-NSHDSACASA-N
MW295.40 g/mol
LogP0.29
Rot. Bonds13

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 87305409) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID87305409
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCOCCOCCOCCOC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H25NO5S/c1-15-4-5-16-6-7-17-8-9-18-12(14)11(13)3-10-19-2/h11H,3-10,13H2,1-2H3/t11-/m0/s1
InChIKeyDCRVTAHEQOUSJI-NSHDSACASA-N
XLogP0.29
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate 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

2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2R)-2-amino-4-hydroxybutanoate
CID 114005284
2-(2-methoxyethoxy)ethyl (2R)-2-amino-4-hydroxybutanoate
CID 107825427
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
2-(2-methoxyethoxy)ethyl 2,6-diaminohexanoate
CID 162501240
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
iodo (2S)-2-amino-4-methylsulfanylbutanoate
CID 18444120
(3-methoxy-3-methylbutyl) (2R)-2-amino-4-methylsulfanylbutanoate
CID 106666200
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate (CID 87305409) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate is COCCOCCOCCOC(=O)[C@@H](N)CCSC.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is DCRVTAHEQOUSJI-NSHDSACASA-N. The full InChI is InChI=1S/C12H25NO5S/c1-15-4-5-16-6-7-17-8-9-18-12(14)11(13)3-10-19-2/h11H,3-10,13H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 295.40 g/mol, XLogP of 0.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 87305409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).