methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate

C18H27NO11S2 — CID 58866177

IUPACmethyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)COS(C)(=O)=O
InChIInChI=1S/C18H27NO11S2/c1-18(2)29-15(13(20)10-28-31(5,22)23)16(30-18)14(17(21)27-4)19-32(24,25)12-8-6-11(26-3)7-9-12/h6-9,13-16,19-20H,10H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyXWGBORBAPTXQDJ-WCVJEAGWSA-N
MW497.54 g/mol
LogP-0.63
Rot. Bonds10

About methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate

methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate (PubChem CID 58866177) has the molecular formula C18H27NO11S2 and a molecular weight of 497.54 g/mol. Its IUPAC name is methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate
PubChem CID58866177
Molecular FormulaC18H27NO11S2
Molecular Weight497.54 g/mol
Exact Mass497.10
IUPAC Namemethyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)COS(C)(=O)=O
InChIInChI=1S/C18H27NO11S2/c1-18(2)29-15(13(20)10-28-31(5,22)23)16(30-18)14(17(21)27-4)19-32(24,25)12-8-6-11(26-3)7-9-12/h6-9,13-16,19-20H,10H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyXWGBORBAPTXQDJ-WCVJEAGWSA-N
XLogP-0.63
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate?
The IUPAC name of methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate (CID 58866177) is methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate is COC(=O)[C@H](NS(=O)(=O)c1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)COS(C)(=O)=O.
What is the InChIKey of methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate?
The InChIKey is XWGBORBAPTXQDJ-WCVJEAGWSA-N. The full InChI is InChI=1S/C18H27NO11S2/c1-18(2)29-15(13(20)10-28-31(5,22)23)16(30-18)14(17(21)27-4)19-32(24,25)12-8-6-11(26-3)7-9-12/h6-9,13-16,19-20H,10H2,1-5H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate?
methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate has a molecular weight of 497.54 g/mol, XLogP of -0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4S,5S)-5-[(1R)-1-hydroxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 58866177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).