[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate

C23H28N2O8S — CID 45050158

IUPAC[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
SMILESCOC1OC([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1
InChIInChI=1S/C23H28N2O8S/c1-30-20-18(25-22(27)16-12-8-5-9-13-16)23(31-2)32-19(20)17(33-34(3,28)29)14-24-21(26)15-10-6-4-7-11-15/h4-13,17-20,23H,14H2,1-3H3,(H,24,26)(H,25,27)/t17-,18?,19?,20?,23?/m0/s1
InChIKeyPFNZAXDUNVOOLI-JLEDNIFVSA-N
MW492.55 g/mol
LogP0.95
Rot. Bonds10

About [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate

[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate (PubChem CID 45050158) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
PubChem CID45050158
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
SMILESCOC1OC([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1
InChIInChI=1S/C23H28N2O8S/c1-30-20-18(25-22(27)16-12-8-5-9-13-16)23(31-2)32-19(20)17(33-34(3,28)29)14-24-21(26)15-10-6-4-7-11-15/h4-13,17-20,23H,14H2,1-3H3,(H,24,26)(H,25,27)/t17-,18?,19?,20?,23?/m0/s1
InChIKeyPFNZAXDUNVOOLI-JLEDNIFVSA-N
XLogP0.95
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate?
The IUPAC name of [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate (CID 45050158) is [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate?
The canonical SMILES for [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate is COC1OC([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1.
What is the InChIKey of [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate?
The InChIKey is PFNZAXDUNVOOLI-JLEDNIFVSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-30-20-18(25-22(27)16-12-8-5-9-13-16)23(31-2)32-19(20)17(33-34(3,28)29)14-24-21(26)15-10-6-4-7-11-15/h4-13,17-20,23H,14H2,1-3H3,(H,24,26)(H,25,27)/t17-,18?,19?,20?,23?/m0/s1.
What are the key properties of [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate?
[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate has a molecular weight of 492.55 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate is sourced from PubChem (CID 45050158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).