3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid

C18H27N5O7 — CID 70299667

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid (PubChem CID 70299667) has the molecular formula C18H27N5O7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
• PubChem CID: 70299667
• Molecular Formula: C18H27N5O7
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N=C(N(C(=O)O)C(=O)CCNC(=O)OC(C)(C)C)n1cccn1
• InChI: InChI=1S/C18H27N5O7/c1-17(2,3)29-14(25)19-10-8-12(24)23(16(27)28)13(22-11-7-9-20-22)21-15(26)30-18(4,5)6/h7,9,11H,8,10H2,1-6H3,(H,19,25)(H,27,28)
• InChIKey: MGGJEEHWRYWGQM-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid (CID 70299667) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid is CC(C)(C)OC(=O)N=C(N(C(=O)O)C(=O)CCNC(=O)OC(C)(C)C)n1cccn1.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid?

The InChIKey is MGGJEEHWRYWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O7/c1-17(2,3)29-14(25)19-10-8-12(24)23(16(27)28)13(22-11-7-9-20-22)21-15(26)30-18(4,5)6/h7,9,11H,8,10H2,1-6H3,(H,19,25)(H,27,28).

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid?

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid has a molecular weight of 425.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid is sourced from PubChem (CID 70299667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).