methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

C18H30N4O8 — CID 176889528

About methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (PubChem CID 176889528) has the molecular formula C18H30N4O8 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
• PubChem CID: 176889528
• Molecular Formula: C18H30N4O8
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.21
• IUPAC Name: methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
• SMILES: C=CCC1(C(=O)OC)CC(O)C(NC(=O)OC(C)(C)C)C([C@@H](O)[C@@H](O)CN=[N+]=[N-])O1
• InChI: InChI=1S/C18H30N4O8/c1-6-7-18(15(26)28-5)8-10(23)12(21-16(27)30-17(2,3)4)14(29-18)13(25)11(24)9-20-22-19/h6,10-14,23-25H,1,7-9H2,2-5H3,(H,21,27)/t10?,11-,12?,13-,14?,18?/m0/s1
• InChIKey: INWLLEJXRNAWRQ-GNSZYRACSA-N
• XLogP: 0.55
• TPSA: 183.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?

The IUPAC name of methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (CID 176889528) is methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.

What is the SMILES notation for methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?

The canonical SMILES for methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is C=CCC1(C(=O)OC)CC(O)C(NC(=O)OC(C)(C)C)C([C@@H](O)[C@@H](O)CN=[N+]=[N-])O1.

What is the InChIKey of methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?

The InChIKey is INWLLEJXRNAWRQ-GNSZYRACSA-N. The full InChI is InChI=1S/C18H30N4O8/c1-6-7-18(15(26)28-5)8-10(23)12(21-16(27)30-17(2,3)4)14(29-18)13(25)11(24)9-20-22-19/h6,10-14,23-25H,1,7-9H2,2-5H3,(H,21,27)/t10?,11-,12?,13-,14?,18?/m0/s1.

What are the key properties of methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?

methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 176889528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).