methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C21H26N2O10S — CID 142059320

IUPACmethyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2nccs2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C21H26N2O10S/c1-10(24)23-17-14(20-22-6-7-34-20)8-15(21(28)29-5)33-19(17)18(32-13(4)27)16(31-12(3)26)9-30-11(2)25/h6-8,14,16-19H,9H2,1-5H3,(H,23,24)/t14-,16-,17-,18-,19-/m1/s1
InChIKeyZAOWABJRCVQZFK-WSIUPNEHSA-N
MW498.51 g/mol
LogP0.61
Rot. Bonds9

About methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 142059320) has the molecular formula C21H26N2O10S and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID142059320
Molecular FormulaC21H26N2O10S
Molecular Weight498.51 g/mol
Exact Mass498.13
IUPAC Namemethyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2nccs2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C21H26N2O10S/c1-10(24)23-17-14(20-22-6-7-34-20)8-15(21(28)29-5)33-19(17)18(32-13(4)27)16(31-12(3)26)9-30-11(2)25/h6-8,14,16-19H,9H2,1-5H3,(H,23,24)/t14-,16-,17-,18-,19-/m1/s1
InChIKeyZAOWABJRCVQZFK-WSIUPNEHSA-N
XLogP0.61
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71315059
methyl 3-acetamido-4-azido-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 14802589
ethyl (2R,3R,4R)-3-acetamido-4-methyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 24828475
methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 101018603
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11177845
methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 155011878
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-(2-acetyloxyethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11420639
methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118933949
methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 102127678
methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71763960
methyl (4aR,8R,8aR)-4a-hydroxy-2-methyl-8-[(1S,2R)-1,2,3-triacetyloxypropyl]-8,8a-dihydro-4H-pyrano[3,4-d][1,3]oxazine-6-carboxylate
CID 10813124
methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 131998158

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 142059320) is methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@@H](c2nccs2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ZAOWABJRCVQZFK-WSIUPNEHSA-N. The full InChI is InChI=1S/C21H26N2O10S/c1-10(24)23-17-14(20-22-6-7-34-20)8-15(21(28)29-5)33-19(17)18(32-13(4)27)16(31-12(3)26)9-30-11(2)25/h6-8,14,16-19H,9H2,1-5H3,(H,23,24)/t14-,16-,17-,18-,19-/m1/s1.
What are the key properties of methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 142059320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).