ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H25NO4S — CID 2765837

IUPACethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-5-21-15(19)14(18-16(20)22-17(2,3)4)12-23-11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,18,20)
InChIKeyFTHUCLYLZXZHIV-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.38
Rot. Bonds7

About ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 2765837) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID2765837
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-5-21-15(19)14(18-16(20)22-17(2,3)4)12-23-11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,18,20)
InChIKeyFTHUCLYLZXZHIV-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 2765837) is ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CSCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FTHUCLYLZXZHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-21-15(19)14(18-16(20)22-17(2,3)4)12-23-11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,18,20).
What are the key properties of ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 339.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 2765837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).