2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid

C17H23N3O8 — CID 175359467

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid (PubChem CID 175359467) has the molecular formula C17H23N3O8 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
• PubChem CID: 175359467
• Molecular Formula: C17H23N3O8
• Molecular Weight: 397.38 g/mol
• Exact Mass: 397.15
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
• SMILES: CC(NCC(NC(=O)OC(C)(C)C)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C17H23N3O8/c1-9(10-5-13-14(27-8-26-13)6-12(10)20(24)25)18-7-11(15(21)22)19-16(23)28-17(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: JRVXKZYTHJCIML-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 149.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.38
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid (CID 175359467) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid is CC(NCC(NC(=O)OC(C)(C)C)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?

The InChIKey is JRVXKZYTHJCIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O8/c1-9(10-5-13-14(27-8-26-13)6-12(10)20(24)25)18-7-11(15(21)22)19-16(23)28-17(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3,(H,19,23)(H,21,22).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid has a molecular weight of 397.38 g/mol, XLogP of 1.95, 7 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-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 175359467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).