methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate

C12H25NO2S — CID 107756184

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

About methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate

methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate (PubChem CID 107756184) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
PubChem CID107756184
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
SMILESCCNC(C)(CSCCC(C)C)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-6-13-12(4,11(14)15-5)9-16-8-7-10(2)3/h10,13H,6-9H2,1-5H3
InChIKeyJHCPMCMZBRCKIN-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'}

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Related Compounds

methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
CID 107756350
2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
CID 107746438
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 64709268
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756174
methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(ethylamino)-2-methylpentanoate
CID 78998497
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 79670915
methyl 2-(ethylamino)-2-methyl-4-(2-methylpentoxy)butanoate
CID 103284956
2-(ethylamino)-2-methyl-3-(2-methylbutylsulfanyl)propanoic acid
CID 107755938

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate?
The IUPAC name of methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate (CID 107756184) is methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate is CCNC(C)(CSCCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate?
The InChIKey is JHCPMCMZBRCKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-6-13-12(4,11(14)15-5)9-16-8-7-10(2)3/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate?
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate 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-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate is sourced from PubChem (CID 107756184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).