[(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C20H33NO11S — CID 86701267

About [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 86701267) has the molecular formula C20H33NO11S and a molecular weight of 495.55 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 86701267
• Molecular Formula: C20H33NO11S
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.18
• IUPAC Name: [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1CCOS(C)(=O)=O
• InChI: InChI=1S/C20H33NO11S/c1-11(2)16(22)31-15-12(3)30-18(24)14(21-19(25)32-20(4,5)6)10-28-17(23)13(15)8-9-29-33(7,26)27/h11-15H,8-10H2,1-7H3,(H,21,25)/t12-,13+,14-,15-/m0/s1
• InChIKey: LNLGGTBJYQXBQT-XGUBFFRZSA-N
• XLogP: 0.92
• TPSA: 160.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 86701267) is [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1CCOS(C)(=O)=O.

What is the InChIKey of [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is LNLGGTBJYQXBQT-XGUBFFRZSA-N. The full InChI is InChI=1S/C20H33NO11S/c1-11(2)16(22)31-15-12(3)30-18(24)14(21-19(25)32-20(4,5)6)10-28-17(23)13(15)8-9-29-33(7,26)27/h11-15H,8-10H2,1-7H3,(H,21,25)/t12-,13+,14-,15-/m0/s1.

What are the key properties of [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 495.55 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 86701267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).