4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid

C19H32N4O11 — CID 5224860

About 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid

4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid (PubChem CID 5224860) has the molecular formula C19H32N4O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
• PubChem CID: 5224860
• Molecular Formula: C19H32N4O11
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.21
• IUPAC Name: 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O)C(O)C(O)CO
• InChI: InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)
• InChIKey: MEJOVVKHFORGKW-UHFFFAOYSA-N
• XLogP: -4.48
• TPSA: 254.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid (CID 5224860) is 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid is CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O)C(O)C(O)CO.

What is the InChIKey of 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid?

The InChIKey is MEJOVVKHFORGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29).

What are the key properties of 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid?

4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid has a molecular weight of 492.48 g/mol, XLogP of -4.48, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 5224860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).