methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C17H24N4O9 — CID 11177845

IUPACmethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C17H24N4O9/c1-8(22)19-14-11(20-21-18)6-12(17(25)27-5)30-16(14)15(26-4)13(29-10(3)24)7-28-9(2)23/h6,11,13-16H,7H2,1-5H3,(H,19,22)/t11-,13+,14+,15+,16+/m0/s1
InChIKeyCXLMWSDSTYPIGN-CWCFIDOXSA-N
MW428.40 g/mol
LogP0.14
Rot. Bonds9

About methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11177845) has the molecular formula C17H24N4O9 and a molecular weight of 428.40 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID11177845
Molecular FormulaC17H24N4O9
Molecular Weight428.40 g/mol
Exact Mass428.15
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C17H24N4O9/c1-8(22)19-14-11(20-21-18)6-12(17(25)27-5)30-16(14)15(26-4)13(29-10(3)24)7-28-9(2)23/h6,11,13-16H,7H2,1-5H3,(H,19,22)/t11-,13+,14+,15+,16+/m0/s1
InChIKeyCXLMWSDSTYPIGN-CWCFIDOXSA-N
XLogP0.14
TPSA175.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

methyl 3-acetamido-4-azido-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 14802589
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,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139025420
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10254257
methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71315059
(2R,3R,4R)-3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 57297075
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 169432474
methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 66573906
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,3R,4S)-4-acetamido-3-acetyloxy-2-[(2S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71750559
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of 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) is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is CXLMWSDSTYPIGN-CWCFIDOXSA-N. The full InChI is InChI=1S/C17H24N4O9/c1-8(22)19-14-11(20-21-18)6-12(17(25)27-5)30-16(14)15(26-4)13(29-10(3)24)7-28-9(2)23/h6,11,13-16H,7H2,1-5H3,(H,19,22)/t11-,13+,14+,15+,16+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11177845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).