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

C14H20N4O8 — CID 102477845

IUPACmethyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-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](O)[C@H](O)COC(C)=O)O1
InChIInChI=1S/C14H20N4O8/c1-6(19)16-11-8(17-18-15)4-10(14(23)24-3)26-13(11)12(22)9(21)5-25-7(2)20/h4,8-9,11-13,21-22H,5H2,1-3H3,(H,16,19)/t8-,9+,11+,12+,13+/m0/s1
InChIKeyPGIBJMSLUWJTMW-IINAIABHSA-N
MW372.33 g/mol
LogP-1.09
Rot. Bonds7

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

methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 102477845) has the molecular formula C14H20N4O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID102477845
Molecular FormulaC14H20N4O8
Molecular Weight372.33 g/mol
Exact Mass372.13
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-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](O)[C@H](O)COC(C)=O)O1
InChIInChI=1S/C14H20N4O8/c1-6(19)16-11-8(17-18-15)4-10(14(23)24-3)26-13(11)12(22)9(21)5-25-7(2)20/h4,8-9,11-13,21-22H,5H2,1-3H3,(H,16,19)/t8-,9+,11+,12+,13+/m0/s1
InChIKeyPGIBJMSLUWJTMW-IINAIABHSA-N
XLogP-1.09
TPSA180.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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(2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl]amino}-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44400024
(2R,3R,4R)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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CID 10088846
CID 10088846

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate (CID 102477845) is methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-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](O)[C@H](O)COC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is PGIBJMSLUWJTMW-IINAIABHSA-N. The full InChI is InChI=1S/C14H20N4O8/c1-6(19)16-11-8(17-18-15)4-10(14(23)24-3)26-13(11)12(22)9(21)5-25-7(2)20/h4,8-9,11-13,21-22H,5H2,1-3H3,(H,16,19)/t8-,9+,11+,12+,13+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 372.33 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 102477845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).