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

C19H28N2O8S — CID 164574955

IUPACmethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-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)CN)O1
InChIInChI=1S/C19H28N2O8S/c1-10-3-5-11(6-4-10)30-19(18(27)28-2)7-12(23)15(21-14(25)9-22)17(29-19)16(26)13(24)8-20/h3-6,12-13,15-17,22-24,26H,7-9,20H2,1-2H3,(H,21,25)/t12-,13+,15+,16+,17+,19+/m0/s1
InChIKeyUWGZHLMPTDKKSS-YZKZVDITSA-N
MW444.51 g/mol
LogP-1.74
Rot. Bonds8

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

methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (PubChem CID 164574955) has the molecular formula C19H28N2O8S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
PubChem CID164574955
Molecular FormulaC19H28N2O8S
Molecular Weight444.51 g/mol
Exact Mass444.16
IUPAC Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-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)CN)O1
InChIInChI=1S/C19H28N2O8S/c1-10-3-5-11(6-4-10)30-19(18(27)28-2)7-12(23)15(21-14(25)9-22)17(29-19)16(26)13(24)8-20/h3-6,12-13,15-17,22-24,26H,7-9,20H2,1-2H3,(H,21,25)/t12-,13+,15+,16+,17+,19+/m0/s1
InChIKeyUWGZHLMPTDKKSS-YZKZVDITSA-N
XLogP-1.74
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164575031
methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176889551
methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164575030
methyl (2S,4S,5R,6R)-6-[(1R,2R)-3-benzylsulfonyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176908993
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 176889591
methyl (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 164574926
azanium (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10811947
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212
methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 121306495
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574964
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate (CID 164574955) is methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-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)CN)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The InChIKey is UWGZHLMPTDKKSS-YZKZVDITSA-N. The full InChI is InChI=1S/C19H28N2O8S/c1-10-3-5-11(6-4-10)30-19(18(27)28-2)7-12(23)15(21-14(25)9-22)17(29-19)16(26)13(24)8-20/h3-6,12-13,15-17,22-24,26H,7-9,20H2,1-2H3,(H,21,25)/t12-,13+,15+,16+,17+,19+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate has a molecular weight of 444.51 g/mol, XLogP of -1.74, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate is sourced from PubChem (CID 164574955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).