2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C21H39N5O8 — CID 18304619

About 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18304619) has the molecular formula C21H39N5O8 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18304619
• Molecular Formula: C21H39N5O8
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.28
• IUPAC Name: 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(C)O)C(=O)O
• InChI: InChI=1S/C21H39N5O8/c1-11(2)10-15(21(33)34)25-20(32)17(12(3)27)26-19(31)14(7-8-16(28)29)24-18(30)13(23)6-4-5-9-22/h11-15,17,27H,4-10,22-23H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: HPCPVWMMEUIGKL-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 18304619) is 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HPCPVWMMEUIGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O8/c1-11(2)10-15(21(33)34)25-20(32)17(12(3)27)26-19(31)14(7-8-16(28)29)24-18(30)13(23)6-4-5-9-22/h11-15,17,27H,4-10,22-23H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 489.57 g/mol, XLogP of -1.73, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18304619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).