methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate

C11H21NO3S — CID 106495709

IUPACmethyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate
SMILESCNC(CCSCC1CCCO1)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-12-10(11(13)14-2)5-7-16-8-9-4-3-6-15-9/h9-10,12H,3-8H2,1-2H3
InChIKeySOEXEIFPPUHYJL-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.05
Rot. Bonds7

About methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate

methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate (PubChem CID 106495709) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate
PubChem CID106495709
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate
SMILESCNC(CCSCC1CCCO1)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-12-10(11(13)14-2)5-7-16-8-9-4-3-6-15-9/h9-10,12H,3-8H2,1-2H3
InChIKeySOEXEIFPPUHYJL-UHFFFAOYSA-N
XLogP1.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
CID 106495560
methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
CID 116504345
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
CID 106497590
methyl 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanoate
CID 63033198
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583
methyl 2-hydroxy-3-[(2R)-oxolan-2-yl]propanoate
CID 67130803
2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
CID 106497539
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate?
The IUPAC name of methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate (CID 106495709) is methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate is CNC(CCSCC1CCCO1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate?
The InChIKey is SOEXEIFPPUHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-12-10(11(13)14-2)5-7-16-8-9-4-3-6-15-9/h9-10,12H,3-8H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate?
methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate has a molecular weight of 247.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 106495709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).