2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H33NO7S2 — CID 134565057

About 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134565057) has the molecular formula C20H33NO7S2 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 134565057
• Molecular Formula: C20H33NO7S2
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(C)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(NC(C)(C)SS)c1
• InChI: InChI=1S/C20H33NO7S2/c1-19(2,3)26-10-11-6-7-13(12(8-11)21-20(4,5)30-29)27-18-17(25)16(24)15(23)14(9-22)28-18/h6-8,14-18,21-25,29H,9-10H2,1-5H3
• InChIKey: HMBCUDMXGLVDKY-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 120.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134565057) is 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(NC(C)(C)SS)c1.

What is the InChIKey of 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HMBCUDMXGLVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO7S2/c1-19(2,3)26-10-11-6-7-13(12(8-11)21-20(4,5)30-29)27-18-17(25)16(24)15(23)14(9-22)28-18/h6-8,14-18,21-25,29H,9-10H2,1-5H3.

What are the key properties of 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 463.62 g/mol, XLogP of 1.91, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134565057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).