2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

C20H29N5O9 — CID 21299896

About 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 21299896) has the molecular formula C20H29N5O9 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 21299896
• Molecular Formula: C20H29N5O9
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.20
• IUPAC Name: 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(NOO)cc1)C(=O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H29N5O9/c1-20(2,3)33-19(31)24-14(8-12-4-6-13(7-5-12)25-34-32)18(30)23-10-16(27)21-9-15(26)22-11-17(28)29/h4-7,14,25,32H,8-11H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,31)(H,28,29)
• InChIKey: RQAUTFKZNIAEKW-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 204.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 21299896) is 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is CC(C)(C)OC(=O)NC(Cc1ccc(NOO)cc1)C(=O)NCC(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is RQAUTFKZNIAEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O9/c1-20(2,3)33-19(31)24-14(8-12-4-6-13(7-5-12)25-34-32)18(30)23-10-16(27)21-9-15(26)22-11-17(28)29/h4-7,14,25,32H,8-11H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,31)(H,28,29).

What are the key properties of 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 483.48 g/mol, XLogP of -0.63, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 21299896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).