methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate

C11H23NO3S — CID 66138649

IUPACmethyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
SMILESCNC(C)(CCSC(C)CCO)C(=O)OC
InChIInChI=1S/C11H23NO3S/c1-9(5-7-13)16-8-6-11(2,12-3)10(14)15-4/h9,12-13H,5-8H2,1-4H3
InChIKeyPTAKPVJHNOMZGU-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.03
Rot. Bonds8

About methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate

methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate (PubChem CID 66138649) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
PubChem CID66138649
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
SMILESCNC(C)(CCSC(C)CCO)C(=O)OC
InChIInChI=1S/C11H23NO3S/c1-9(5-7-13)16-8-6-11(2,12-3)10(14)15-4/h9,12-13H,5-8H2,1-4H3
InChIKeyPTAKPVJHNOMZGU-UHFFFAOYSA-N
XLogP1.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanamide
CID 66138872
methyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771758
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
3-(3-methoxy-3-methylbutyl)sulfanylbutan-1-ol
CID 103034816
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 66136634
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 3-hydroxy-2-methyl-2-(methylamino)propanoate
CID 126976728
ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771791
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate (CID 66138649) is methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate is CNC(C)(CCSC(C)CCO)C(=O)OC.
What is the InChIKey of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
The InChIKey is PTAKPVJHNOMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-9(5-7-13)16-8-6-11(2,12-3)10(14)15-4/h9,12-13H,5-8H2,1-4H3.
What are the key properties of methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate has a molecular weight of 249.38 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 66138649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).