methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate

C13H27NO2S — CID 107755800

IUPACmethyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSC(C)C(C)C)NC(C)C
InChIInChI=1S/C13H27NO2S/c1-9(2)11(5)17-8-13(6,12(15)16-7)14-10(3)4/h9-11,14H,8H2,1-7H3
InChIKeyPCUKSAJIIDQNGX-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.69
Rot. Bonds7

About methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate

methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate (PubChem CID 107755800) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
PubChem CID107755800
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Namemethyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSC(C)C(C)C)NC(C)C
InChIInChI=1S/C13H27NO2S/c1-9(2)11(5)17-8-13(6,12(15)16-7)14-10(3)4/h9-11,14H,8H2,1-7H3
InChIKeyPCUKSAJIIDQNGX-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate (CID 107755800) is methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSC(C)C(C)C)NC(C)C.
What is the InChIKey of methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is PCUKSAJIIDQNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-9(2)11(5)17-8-13(6,12(15)16-7)14-10(3)4/h9-11,14H,8H2,1-7H3.
What are the key properties of methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 261.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 107755800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).