2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid

C21H36N2O9 — CID 134208344

About 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid

2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid (PubChem CID 134208344) has the molecular formula C21H36N2O9 and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid
• PubChem CID: 134208344
• Molecular Formula: C21H36N2O9
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid
• SMILES: CC(C)CC(=O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(O)C(=O)OC(C(=O)O)C(C)C
• InChI: InChI=1S/C21H36N2O9/c1-11(2)10-14(24)23(16(25)13(5)22-19(29)32-20(6,7)8)21(9,30)18(28)31-15(12(3)4)17(26)27/h11-13,15,30H,10H2,1-9H3,(H,22,29)(H,26,27)
• InChIKey: ARNJBZHZOTUDAM-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 159.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid?

The IUPAC name of 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid (CID 134208344) is 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid.

What is the SMILES notation for 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid?

The canonical SMILES for 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid is CC(C)CC(=O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(O)C(=O)OC(C(=O)O)C(C)C.

What is the InChIKey of 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid?

The InChIKey is ARNJBZHZOTUDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O9/c1-11(2)10-14(24)23(16(25)13(5)22-19(29)32-20(6,7)8)21(9,30)18(28)31-15(12(3)4)17(26)27/h11-13,15,30H,10H2,1-9H3,(H,22,29)(H,26,27).

What are the key properties of 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid?

2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid has a molecular weight of 460.52 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-2-[3-methylbutanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]oxy-3-methylbutanoic acid is sourced from PubChem (CID 134208344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).