propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate

C11H23NO2S — CID 589665

IUPACpropan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate
SMILESCSCCC(NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C11H23NO2S/c1-8(2)12-10(6-7-15-5)11(13)14-9(3)4/h8-10,12H,6-7H2,1-5H3
InChIKeyFOTSFROBOAUGNM-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds7

About propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate

propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 589665) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID589665
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namepropan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate
SMILESCSCCC(NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C11H23NO2S/c1-8(2)12-10(6-7-15-5)11(13)14-9(3)4/h8-10,12H,6-7H2,1-5H3
InChIKeyFOTSFROBOAUGNM-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate (CID 589665) is propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate is CSCCC(NC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is FOTSFROBOAUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-8(2)12-10(6-7-15-5)11(13)14-9(3)4/h8-10,12H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate?
propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).