methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate

C21H27F3N2O9S — CID 176648912

IUPACmethyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)C(F)(F)F)O1
InChIInChI=1S/C21H27F3N2O9S/c1-10-3-5-11(6-4-10)36-20(19(33)34-2)7-12(28)15(26-14(30)9-27)17(35-20)16(31)13(29)8-25-18(32)21(22,23)24/h3-6,12-13,15-17,27-29,31H,7-9H2,1-2H3,(H,25,32)(H,26,30)/t12-,13+,15+,16+,17+,20-/m0/s1
InChIKeyHVSFYWNMDKFGCZ-CACKYZCOSA-N
MW540.51 g/mol
LogP-1.02
Rot. Bonds9

About methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate

methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (PubChem CID 176648912) has the molecular formula C21H27F3N2O9S and a molecular weight of 540.51 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
PubChem CID176648912
Molecular FormulaC21H27F3N2O9S
Molecular Weight540.51 g/mol
Exact Mass540.14
IUPAC Namemethyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)C(F)(F)F)O1
InChIInChI=1S/C21H27F3N2O9S/c1-10-3-5-11(6-4-10)36-20(19(33)34-2)7-12(28)15(26-14(30)9-27)17(35-20)16(31)13(29)8-25-18(32)21(22,23)24/h3-6,12-13,15-17,27-29,31H,7-9H2,1-2H3,(H,25,32)(H,26,30)/t12-,13+,15+,16+,17+,20-/m0/s1
InChIKeyHVSFYWNMDKFGCZ-CACKYZCOSA-N
XLogP-1.02
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (CID 176648912) is methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is COC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)C(F)(F)F)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The InChIKey is HVSFYWNMDKFGCZ-CACKYZCOSA-N. The full InChI is InChI=1S/C21H27F3N2O9S/c1-10-3-5-11(6-4-10)36-20(19(33)34-2)7-12(28)15(26-14(30)9-27)17(35-20)16(31)13(29)8-25-18(32)21(22,23)24/h3-6,12-13,15-17,27-29,31H,7-9H2,1-2H3,(H,25,32)(H,26,30)/t12-,13+,15+,16+,17+,20-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate has a molecular weight of 540.51 g/mol, XLogP of -1.02, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is sourced from PubChem (CID 176648912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).