6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C17H24N2O6 — CID 90727094

About 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 90727094) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 90727094
• Molecular Formula: C17H24N2O6
• Molecular Weight: 352.39 g/mol
• Exact Mass: 352.16
• IUPAC Name: 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCCCn1c(O)c2c(c1O)C=C2)C(=O)O
• InChI: InChI=1S/C17H24N2O6/c1-17(2,3)25-16(24)18-12(15(22)23)6-4-5-9-19-13(20)10-7-8-11(10)14(19)21/h7-8,12,20-21H,4-6,9H2,1-3H3,(H,18,24)(H,22,23)
• InChIKey: XBDFBQUEVNTHLK-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.39
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 90727094) is 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NC(CCCCn1c(O)c2c(c1O)C=C2)C(=O)O.

What is the InChIKey of 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is XBDFBQUEVNTHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-16(24)18-12(15(22)23)6-4-5-9-19-13(20)10-7-8-11(10)14(19)21/h7-8,12,20-21H,4-6,9H2,1-3H3,(H,18,24)(H,22,23).

What are the key properties of 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 90727094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).