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

C22H33NO10 — CID 176908963

IUPACmethyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C22H33NO10/c1-21(2,3)33-20(29)23-16-14(25)10-22(19(28)30-4,31-12-13-8-6-5-7-9-13)32-18(16)17(27)15(26)11-24/h5-9,14-18,24-27H,10-12H2,1-4H3,(H,23,29)/t14-,15+,16+,17+,18+,22+/m0/s1
InChIKeyXTCUYNFWTQMTIK-FURYSJITSA-N
MW471.50 g/mol
LogP-0.17
Rot. Bonds8

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

methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 176908963) has the molecular formula C22H33NO10 and a molecular weight of 471.50 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID176908963
Molecular FormulaC22H33NO10
Molecular Weight471.50 g/mol
Exact Mass471.21
IUPAC Namemethyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C22H33NO10/c1-21(2,3)33-20(29)23-16-14(25)10-22(19(28)30-4,31-12-13-8-6-5-7-9-13)32-18(16)17(27)15(26)11-24/h5-9,14-18,24-27H,10-12H2,1-4H3,(H,23,29)/t14-,15+,16+,17+,18+,22+/m0/s1
InChIKeyXTCUYNFWTQMTIK-FURYSJITSA-N
XLogP-0.17
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
CID 176889558
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544
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
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 10348125
ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10600971
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331
(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 135070479
1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone
CID 176972994
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate
CID 10842622
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 24797111
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 176908963) is methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is XTCUYNFWTQMTIK-FURYSJITSA-N. The full InChI is InChI=1S/C22H33NO10/c1-21(2,3)33-20(29)23-16-14(25)10-22(19(28)30-4,31-12-13-8-6-5-7-9-13)32-18(16)17(27)15(26)11-24/h5-9,14-18,24-27H,10-12H2,1-4H3,(H,23,29)/t14-,15+,16+,17+,18+,22+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 471.50 g/mol, XLogP of -0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 176908963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).