methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate

C22H39N7O7Si — CID 174110466

IUPACmethyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])OC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@H](NC(C)=O)[C@H](C)C1N=[N+]=[N-]
InChIInChI=1S/C22H39N7O7Si/c1-12-15(25-13(2)30)17(35-22(27-29-24,19(31)32-8)18(12)26-28-23)16(14-11-33-21(6,7)34-14)36-37(9,10)20(3,4)5/h12,14-18H,11H2,1-10H3,(H,25,30)/t12-,14+,15+,16+,17?,18?,22-/m0/s1
InChIKeyZNAZRELMURJCRX-MSMQLPMTSA-N
MW541.68 g/mol
LogP3.93
Rot. Bonds8

About methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate

methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate (PubChem CID 174110466) has the molecular formula C22H39N7O7Si and a molecular weight of 541.68 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate
PubChem CID174110466
Molecular FormulaC22H39N7O7Si
Molecular Weight541.68 g/mol
Exact Mass541.27
IUPAC Namemethyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])OC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@H](NC(C)=O)[C@H](C)C1N=[N+]=[N-]
InChIInChI=1S/C22H39N7O7Si/c1-12-15(25-13(2)30)17(35-22(27-29-24,19(31)32-8)18(12)26-28-23)16(14-11-33-21(6,7)34-14)36-37(9,10)20(3,4)5/h12,14-18H,11H2,1-10H3,(H,25,30)/t12-,14+,15+,16+,17?,18?,22-/m0/s1
InChIKeyZNAZRELMURJCRX-MSMQLPMTSA-N
XLogP3.93
TPSA189.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
CID 174110451
methyl (2R,3R,4S,5S)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolane-2-carboxylate
CID 100984961
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11714230
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
(5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11624065
methyl (2S,5R)-4,5-diacetyloxy-2,3-diazido-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
CID 174110482
methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
CID 11377348
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135798505
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate
CID 23240047
methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 100984962

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate (CID 174110466) is methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])OC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)[C@H](NC(C)=O)[C@H](C)C1N=[N+]=[N-].
What is the InChIKey of methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate?
The InChIKey is ZNAZRELMURJCRX-MSMQLPMTSA-N. The full InChI is InChI=1S/C22H39N7O7Si/c1-12-15(25-13(2)30)17(35-22(27-29-24,19(31)32-8)18(12)26-28-23)16(14-11-33-21(6,7)34-14)36-37(9,10)20(3,4)5/h12,14-18H,11H2,1-10H3,(H,25,30)/t12-,14+,15+,16+,17?,18?,22-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate?
methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate has a molecular weight of 541.68 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate is sourced from PubChem (CID 174110466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).