2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid

C16H26N4O6 — CID 23500553

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid (PubChem CID 23500553) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
• PubChem CID: 23500553
• Molecular Formula: C16H26N4O6
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.19
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CNCC1CCCCc2noc(=O)n21)C(=O)O
• InChI: InChI=1S/C16H26N4O6/c1-16(2,3)25-14(23)18-11(13(21)22)9-17-8-10-6-4-5-7-12-19-26-15(24)20(10)12/h10-11,17H,4-9H2,1-3H3,(H,18,23)(H,21,22)
• InChIKey: JHGPYQBICSORAD-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 135.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid (CID 23500553) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid is CC(C)(C)OC(=O)NC(CNCC1CCCCc2noc(=O)n21)C(=O)O.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid?

The InChIKey is JHGPYQBICSORAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-16(2,3)25-14(23)18-11(13(21)22)9-17-8-10-6-4-5-7-12-19-26-15(24)20(10)12/h10-11,17H,4-9H2,1-3H3,(H,18,23)(H,21,22).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid has a molecular weight of 370.41 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 23500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).