2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate

C18H26ClNO5S — CID 155280160

IUPAC2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate
SMILESCCC(=O)OCCNC(=O)OC(COC(C)C)CSc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO5S/c1-4-17(21)23-10-9-20-18(22)25-15(11-24-13(2)3)12-26-16-7-5-14(19)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3,(H,20,22)
InChIKeyJAVSICSVYWJELB-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.91
Rot. Bonds11

About 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate

2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate (PubChem CID 155280160) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate
PubChem CID155280160
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate
SMILESCCC(=O)OCCNC(=O)OC(COC(C)C)CSc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO5S/c1-4-17(21)23-10-9-20-18(22)25-15(11-24-13(2)3)12-26-16-7-5-14(19)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3,(H,20,22)
InChIKeyJAVSICSVYWJELB-UHFFFAOYSA-N
XLogP3.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate?
The IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate (CID 155280160) is 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate?
The canonical SMILES for 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate is CCC(=O)OCCNC(=O)OC(COC(C)C)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate?
The InChIKey is JAVSICSVYWJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO5S/c1-4-17(21)23-10-9-20-18(22)25-15(11-24-13(2)3)12-26-16-7-5-14(19)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3,(H,20,22).
What are the key properties of 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate?
2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate has a molecular weight of 403.93 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate is sourced from PubChem (CID 155280160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).