methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate

C11H21NO3S — CID 18654157

IUPACmethyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate
SMILESCOC(=O)C(CCSC)N[C@@H]1CCCCO1
InChIInChI=1S/C11H21NO3S/c1-14-11(13)9(6-8-16-2)12-10-5-3-4-7-15-10/h9-10,12H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyMRQAYOULZKGDFB-AXDSSHIGSA-N
MW247.36 g/mol
LogP1.40
Rot. Bonds6

About methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate

methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate (PubChem CID 18654157) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate
PubChem CID18654157
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate
SMILESCOC(=O)C(CCSC)N[C@@H]1CCCCO1
InChIInChI=1S/C11H21NO3S/c1-14-11(13)9(6-8-16-2)12-10-5-3-4-7-15-10/h9-10,12H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyMRQAYOULZKGDFB-AXDSSHIGSA-N
XLogP1.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654160
Pentyl thiomorpholine-3-carboxylate
CID 53649218
pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
CID 142433111
ethyl (2R)-5-methylsulfanylpiperidine-2-carboxylate
CID 167030701
Ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
CID 54890566
Ethyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate
CID 54892599
Ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate
CID 55139957
Ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate
CID 55139958
Ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate
CID 55144947
Ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate
CID 55145137
Methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
CID 60694216
Methyl 2-(cyclohexylamino)-4-methylsulfanylbutanoate
CID 60997597

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate (CID 18654157) is methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate is COC(=O)C(CCSC)N[C@@H]1CCCCO1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate?
The InChIKey is MRQAYOULZKGDFB-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-14-11(13)9(6-8-16-2)12-10-5-3-4-7-15-10/h9-10,12H,3-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate has a molecular weight of 247.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate is sourced from PubChem (CID 18654157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).