methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate

C12H25NO2S — CID 107756180

IUPACmethyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
SMILESCNC(C)(CCSCCC(C)C)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-10(2)6-8-16-9-7-12(3,13-4)11(14)15-5/h10,13H,6-9H2,1-5H3
InChIKeyFGVOOQRFCJXKDZ-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.31
Rot. Bonds8

About methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate

methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate (PubChem CID 107756180) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
PubChem CID107756180
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
SMILESCNC(C)(CCSCCC(C)C)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-10(2)6-8-16-9-7-12(3,13-4)11(14)15-5/h10,13H,6-9H2,1-5H3
InChIKeyFGVOOQRFCJXKDZ-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate 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-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
methyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771758
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
CID 107756350
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate
CID 64706329
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 66105863

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate (CID 107756180) is methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate is CNC(C)(CCSCCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate?
The InChIKey is FGVOOQRFCJXKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-10(2)6-8-16-9-7-12(3,13-4)11(14)15-5/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate?
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate has a molecular weight of 247.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate is sourced from PubChem (CID 107756180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).