methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

C22H32N4O8S — CID 176889551

About methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (PubChem CID 176889551) has the molecular formula C22H32N4O8S and a molecular weight of 512.59 g/mol. Its IUPAC name is methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
• PubChem CID: 176889551
• Molecular Formula: C22H32N4O8S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.19
• IUPAC Name: methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
• SMILES: COC(=O)C1(Sc2ccc(C)cc2)CC(O)C(NC(=O)OC(C)(C)C)C([C@H](O)[C@H](O)CN=[N+]=[N-])O1
• InChI: InChI=1S/C22H32N4O8S/c1-12-6-8-13(9-7-12)35-22(19(30)32-5)10-14(27)16(25-20(31)34-21(2,3)4)18(33-22)17(29)15(28)11-24-26-23/h6-9,14-18,27-29H,10-11H2,1-5H3,(H,25,31)/t14?,15-,16?,17-,18?,22?/m1/s1
• InChIKey: FGTLEQIMPSEFAM-HJAROHDDSA-N
• XLogP: 2.03
• TPSA: 183.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

The IUPAC name of methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (CID 176889551) is methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.

What is the SMILES notation for methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

The canonical SMILES for methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is COC(=O)C1(Sc2ccc(C)cc2)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-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

The InChIKey is FGTLEQIMPSEFAM-HJAROHDDSA-N. The full InChI is InChI=1S/C22H32N4O8S/c1-12-6-8-13(9-7-12)35-22(19(30)32-5)10-14(27)16(25-20(31)34-21(2,3)4)18(33-22)17(29)15(28)11-24-26-23/h6-9,14-18,27-29H,10-11H2,1-5H3,(H,25,31)/t14?,15-,16?,17-,18?,22?/m1/s1.

What are the key properties of methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?

methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is sourced from PubChem (CID 176889551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).