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

C11H23NO2S — CID 107756142

IUPACmethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
SMILESCOC(=O)C(C)(N)CCSCCC(C)C
InChIInChI=1S/C11H23NO2S/c1-9(2)5-7-15-8-6-11(3,12)10(13)14-4/h9H,5-8,12H2,1-4H3
InChIKeyJHMDPGMNKCXXAA-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.05
Rot. Bonds7

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

methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate (PubChem CID 107756142) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
PubChem CID107756142
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
SMILESCOC(=O)C(C)(N)CCSCCC(C)C
InChIInChI=1S/C11H23NO2S/c1-9(2)5-7-15-8-6-11(3,12)10(13)14-4/h9H,5-8,12H2,1-4H3
InChIKeyJHMDPGMNKCXXAA-UHFFFAOYSA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756174
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
CID 66105630
methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
CID 107756061
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate (CID 107756142) is methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate is COC(=O)C(C)(N)CCSCCC(C)C.
What is the InChIKey of methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
The InChIKey is JHMDPGMNKCXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(2)5-7-15-8-6-11(3,12)10(13)14-4/h9H,5-8,12H2,1-4H3.
What are the key properties of methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate has a molecular weight of 233.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate is sourced from PubChem (CID 107756142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).