2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid

C24H27N5O6 — CID 162088287

About 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid

2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 162088287) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid
• PubChem CID: 162088287
• Molecular Formula: C24H27N5O6
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid
• SMILES: CC(N)(Cc1c[nH]c2cccc([N+](=O)[O-])c12)C(=O)O.CC(N)(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C12H13N3O4.C12H14N2O2/c1-12(13,11(16)17)5-7-6-14-8-3-2-4-9(10(7)8)15(18)19;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-4,6,14H,5,13H2,1H3,(H,16,17);2-5,7,14H,6,13H2,1H3,(H,15,16)
• InChIKey: ZDGMIFXSEKNMTJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 201.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid (CID 162088287) is 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid is CC(N)(Cc1c[nH]c2cccc([N+](=O)[O-])c12)C(=O)O.CC(N)(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid?

The InChIKey is ZDGMIFXSEKNMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4.C12H14N2O2/c1-12(13,11(16)17)5-7-6-14-8-3-2-4-9(10(7)8)15(18)19;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-4,6,14H,5,13H2,1H3,(H,16,17);2-5,7,14H,6,13H2,1H3,(H,15,16).

What are the key properties of 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid?

2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 481.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 162088287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).