diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C22H35N3O9 — CID 69258170

About diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 69258170) has the molecular formula C22H35N3O9 and a molecular weight of 485.53 g/mol. Its IUPAC name is diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 69258170
• Molecular Formula: C22H35N3O9
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.24
• IUPAC Name: diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CCOC(=O)C1C2C(O)CC(C(=O)OCC)(N(NC(=O)CNC(=O)OC(C)(C)C)C(=O)CC)C12
• InChI: InChI=1S/C22H35N3O9/c1-7-14(28)25(24-13(27)11-23-20(31)34-21(4,5)6)22(19(30)33-9-3)10-12(26)15-16(17(15)22)18(29)32-8-2/h12,15-17,26H,7-11H2,1-6H3,(H,23,31)(H,24,27)
• InChIKey: VXELIWKZJRXUIZ-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 69258170) is diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1C2C(O)CC(C(=O)OCC)(N(NC(=O)CNC(=O)OC(C)(C)C)C(=O)CC)C12.

What is the InChIKey of diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is VXELIWKZJRXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O9/c1-7-14(28)25(24-13(27)11-23-20(31)34-21(4,5)6)22(19(30)33-9-3)10-12(26)15-16(17(15)22)18(29)32-8-2/h12,15-17,26H,7-11H2,1-6H3,(H,23,31)(H,24,27).

What are the key properties of diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 485.53 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 69258170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).