ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate

C13H27NO3S — CID 66137754

IUPACethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSC(C)CCO)C(=O)OCC
InChIInChI=1S/C13H27NO3S/c1-5-8-14-13(4,12(16)17-6-2)10-18-11(3)7-9-15/h11,14-15H,5-10H2,1-4H3
InChIKeyFRBTXDWAZDAJJN-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.81
Rot. Bonds10

About ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate

ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate (PubChem CID 66137754) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
PubChem CID66137754
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nameethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSC(C)CCO)C(=O)OCC
InChIInChI=1S/C13H27NO3S/c1-5-8-14-13(4,12(16)17-6-2)10-18-11(3)7-9-15/h11,14-15H,5-10H2,1-4H3
InChIKeyFRBTXDWAZDAJJN-UHFFFAOYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
CID 64704559
ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63658515
3-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanoic acid
CID 66137308
ethyl 2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoate
CID 64726233
ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propylamino)propanoate
CID 63466915
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 107771709
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate (CID 66137754) is ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate is CCCNC(C)(CSC(C)CCO)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate?
The InChIKey is FRBTXDWAZDAJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-5-8-14-13(4,12(16)17-6-2)10-18-11(3)7-9-15/h11,14-15H,5-10H2,1-4H3.
What are the key properties of ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate?
ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate has a molecular weight of 277.43 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate is sourced from PubChem (CID 66137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).