2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid

C11H23NO2S — CID 107756213

IUPAC2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
SMILESCNC(C)(CCSCCC(C)C)C(=O)O
InChIInChI=1S/C11H23NO2S/c1-9(2)5-7-15-8-6-11(3,12-4)10(13)14/h9,12H,5-8H2,1-4H3,(H,13,14)
InChIKeyWSFOSPUWNKZXJS-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.22
Rot. Bonds8

About 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid

2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid (PubChem CID 107756213) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
PubChem CID107756213
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
SMILESCNC(C)(CCSCCC(C)C)C(=O)O
InChIInChI=1S/C11H23NO2S/c1-9(2)5-7-15-8-6-11(3,12-4)10(13)14/h9,12H,5-8H2,1-4H3,(H,13,14)
InChIKeyWSFOSPUWNKZXJS-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
CID 107756350
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid
CID 114236135
2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
CID 107746438
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
7-amino-2-methyl-2,6-bis(methylamino)-7-oxoheptanoic acid
CID 66223013
2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
CID 107764880
4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid
CID 82005976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid (CID 107756213) is 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid is CNC(C)(CCSCCC(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid?
The InChIKey is WSFOSPUWNKZXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(2)5-7-15-8-6-11(3,12-4)10(13)14/h9,12H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid?
2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid has a molecular weight of 233.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid is sourced from PubChem (CID 107756213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).