5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C23H36N4O7 — CID 174983900

About 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 174983900) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 174983900
• Molecular Formula: C23H36N4O7
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.26
• IUPAC Name: 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(N)C(=O)NC(C)C(=O)Nc1cc(CC(CC(C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O
• InChI: InChI=1S/C23H36N4O7/c1-12(21(31)32)9-16(26-22(33)34-23(4,5)6)10-15-7-8-18(28)17(11-15)27-20(30)14(3)25-19(29)13(2)24/h7-8,11-14,16,28H,9-10,24H2,1-6H3,(H,25,29)(H,26,33)(H,27,30)(H,31,32)
• InChIKey: HZLJCKVYFNCDOK-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 180.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 174983900) is 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(N)C(=O)NC(C)C(=O)Nc1cc(CC(CC(C)C(=O)O)NC(=O)OC(C)(C)C)ccc1O.

What is the InChIKey of 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is HZLJCKVYFNCDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-12(21(31)32)9-16(26-22(33)34-23(4,5)6)10-15-7-8-18(28)17(11-15)27-20(30)14(3)25-19(29)13(2)24/h7-8,11-14,16,28H,9-10,24H2,1-6H3,(H,25,29)(H,26,33)(H,27,30)(H,31,32).

What are the key properties of 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 480.56 g/mol, XLogP of 1.73, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 174983900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).