ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate

C12H25NO4S2 — CID 63658515

IUPACethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(C)(CSCCS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C12H25NO4S2/c1-5-7-13-12(3,11(14)17-6-2)10-18-8-9-19(4,15)16/h13H,5-10H2,1-4H3
InChIKeyGPKQHNFVZIQDRB-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.09
Rot. Bonds10

About ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate

ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate (PubChem CID 63658515) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
PubChem CID63658515
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(C)(CSCCS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C12H25NO4S2/c1-5-7-13-12(3,11(14)17-6-2)10-18-8-9-19(4,15)16/h13H,5-10H2,1-4H3
InChIKeyGPKQHNFVZIQDRB-UHFFFAOYSA-N
XLogP1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate 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

ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
CID 64704559
methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63919881
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
CID 63920473
ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 66137754
methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate
CID 114234513
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 63856340
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63658336
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate (CID 63658515) is ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate is CCCNC(C)(CSCCS(C)(=O)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is GPKQHNFVZIQDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-5-7-13-12(3,11(14)17-6-2)10-18-8-9-19(4,15)16/h13H,5-10H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 311.47 g/mol, XLogP of 1.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 63658515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).