ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate

C12H25NO3S — CID 107771791

IUPACethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSC(C)C(C)O)NC
InChIInChI=1S/C12H25NO3S/c1-6-16-11(15)12(4,13-5)7-8-17-10(3)9(2)14/h9-10,13-14H,6-8H2,1-5H3
InChIKeyPWGPMUXUFRGAOD-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.42
Rot. Bonds8

About ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate

ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate (PubChem CID 107771791) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
PubChem CID107771791
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nameethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSC(C)C(C)O)NC
InChIInChI=1S/C12H25NO3S/c1-6-16-11(15)12(4,13-5)7-8-17-10(3)9(2)14/h9-10,13-14H,6-8H2,1-5H3
InChIKeyPWGPMUXUFRGAOD-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771758
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 66105863
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate
CID 107771732
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 6-[2-methoxyethyl(propan-2-yl)amino]-2-methyl-2-(methylamino)hexanoate
CID 82940420
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
ethyl 3-(1-ethoxypropan-2-yloxy)-2-methyl-2-(methylamino)propanoate
CID 103489778

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate (CID 107771791) is ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate is CCOC(=O)C(C)(CCSC(C)C(C)O)NC.
What is the InChIKey of ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
The InChIKey is PWGPMUXUFRGAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-6-16-11(15)12(4,13-5)7-8-17-10(3)9(2)14/h9-10,13-14H,6-8H2,1-5H3.
What are the key properties of ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate?
ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate has a molecular weight of 263.40 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 107771791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).