ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate

C11H23NO3S — CID 106160496

IUPACethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNC(C)C(CO)SC
InChIInChI=1S/C11H23NO3S/c1-5-15-11(14)8(2)6-12-9(3)10(7-13)16-4/h8-10,12-13H,5-7H2,1-4H3
InChIKeyKHHXCCISPQVJRX-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.89
Rot. Bonds8

About ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate

ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate (PubChem CID 106160496) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate
PubChem CID106160496
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Nameethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNC(C)C(CO)SC
InChIInChI=1S/C11H23NO3S/c1-5-15-11(14)8(2)6-12-9(3)10(7-13)16-4/h8-10,12-13H,5-7H2,1-4H3
InChIKeyKHHXCCISPQVJRX-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
CID 106160495
2-amino-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106162327
3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
CID 106158604
ethyl 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylpropanoate
CID 106190326
ethyl 2-[(3-amino-2-methyl-3-oxopropyl)amino]propanoate
CID 61498686
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbutanamide
CID 103798799
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]propanoate
CID 63964742
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexanamide
CID 106161631
ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257
N-ethyl-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate (CID 106160496) is ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate is CCOC(=O)C(C)CNC(C)C(CO)SC.
What is the InChIKey of ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate?
The InChIKey is KHHXCCISPQVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-5-15-11(14)8(2)6-12-9(3)10(7-13)16-4/h8-10,12-13H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate?
ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate has a molecular weight of 249.38 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 106160496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).