methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate

C12H23NO3S — CID 62989798

IUPACmethyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSC1CCOCC1)NC(C)C
InChIInChI=1S/C12H23NO3S/c1-9(2)13-11(12(14)15-3)8-17-10-4-6-16-7-5-10/h9-11,13H,4-8H2,1-3H3
InChIKeyWWIIQMWTRZPWHF-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds6

About methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate

methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate (PubChem CID 62989798) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate
PubChem CID62989798
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSC1CCOCC1)NC(C)C
InChIInChI=1S/C12H23NO3S/c1-9(2)13-11(12(14)15-3)8-17-10-4-6-16-7-5-10/h9-11,13H,4-8H2,1-3H3
InChIKeyWWIIQMWTRZPWHF-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate (CID 62989798) is methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate is COC(=O)C(CSC1CCOCC1)NC(C)C.
What is the InChIKey of methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is WWIIQMWTRZPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(2)13-11(12(14)15-3)8-17-10-4-6-16-7-5-10/h9-11,13H,4-8H2,1-3H3.
What are the key properties of methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate?
methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 62989798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).