methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H24N4O8 — CID 91249880

IUPACmethyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C14H24N4O8/c1-14(2,3)26-13(23)17-7(12(22)24-4)11-10(21)9(20)8(19)6(25-11)5-16-18-15/h6-11,19-21H,5H2,1-4H3,(H,17,23)/t6?,7?,8-,9+,10?,11+/m1/s1
InChIKeyNVQSSCKNDOFMLM-NVCDZJQNSA-N
MW376.37 g/mol
LogP-0.79
Rot. Bonds5

About methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 91249880) has the molecular formula C14H24N4O8 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID91249880
Molecular FormulaC14H24N4O8
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Namemethyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C14H24N4O8/c1-14(2,3)26-13(23)17-7(12(22)24-4)11-10(21)9(20)8(19)6(25-11)5-16-18-15/h6-11,19-21H,5H2,1-4H3,(H,17,23)/t6?,7?,8-,9+,10?,11+/m1/s1
InChIKeyNVQSSCKNDOFMLM-NVCDZJQNSA-N
XLogP-0.79
TPSA183.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 135037392
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
methyl (2S,3R)-5-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10989838
tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
CID 102114974
(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078200
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate
CID 10522707
(2S,3S,4S)-2-(azidomethyl)-5-methyloxolane-3,4-diol
CID 164952403
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152
(3S,5S)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 130471812
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 91249880) is methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1O.
What is the InChIKey of methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NVQSSCKNDOFMLM-NVCDZJQNSA-N. The full InChI is InChI=1S/C14H24N4O8/c1-14(2,3)26-13(23)17-7(12(22)24-4)11-10(21)9(20)8(19)6(25-11)5-16-18-15/h6-11,19-21H,5H2,1-4H3,(H,17,23)/t6?,7?,8-,9+,10?,11+/m1/s1.
What are the key properties of methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 376.37 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 91249880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).