methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C19H27NO9 — CID 25209240

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C19H27NO9/c1-11(22)20-15-14(28-10-12-6-4-3-5-7-12)8-19(26,18(25)27-2)29-17(15)16(24)13(23)9-21/h3-7,13-17,21,23-24,26H,8-10H2,1-2H3,(H,20,22)/t13-,14+,15-,16-,17-,19+/m1/s1
InChIKeyYARXGQAJRHQCOX-QCQTWIRCSA-N
MW413.42 g/mol
LogP-1.56
Rot. Bonds8

About methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 25209240) has the molecular formula C19H27NO9 and a molecular weight of 413.42 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID25209240
Molecular FormulaC19H27NO9
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C19H27NO9/c1-11(22)20-15-14(28-10-12-6-4-3-5-7-12)8-19(26,18(25)27-2)29-17(15)16(24)13(23)9-21/h3-7,13-17,21,23-24,26H,8-10H2,1-2H3,(H,20,22)/t13-,14+,15-,16-,17-,19+/m1/s1
InChIKeyYARXGQAJRHQCOX-QCQTWIRCSA-N
XLogP-1.56
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134973404
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 25209240) is methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(O)C[C@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is YARXGQAJRHQCOX-QCQTWIRCSA-N. The full InChI is InChI=1S/C19H27NO9/c1-11(22)20-15-14(28-10-12-6-4-3-5-7-12)8-19(26,18(25)27-2)29-17(15)16(24)13(23)9-21/h3-7,13-17,21,23-24,26H,8-10H2,1-2H3,(H,20,22)/t13-,14+,15-,16-,17-,19+/m1/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 413.42 g/mol, XLogP of -1.56, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 25209240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).