2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid

C21H37N5O9 — CID 18306332

About 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 18306332) has the molecular formula C21H37N5O9 and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid
• PubChem CID: 18306332
• Molecular Formula: C21H37N5O9
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H37N5O9/c1-11(2)9-14(25-18(31)12(23)5-3-4-8-22)19(32)26-15(10-17(29)30)20(33)24-13(21(34)35)6-7-16(27)28/h11-15H,3-10,22-23H2,1-2H3,(H,24,33)(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: GABPBRGNNSDVGF-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	-1.63
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-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid (CID 18306332) is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid?

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

What is the InChIKey of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid?

The InChIKey is GABPBRGNNSDVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O9/c1-11(2)9-14(25-18(31)12(23)5-3-4-8-22)19(32)26-15(10-17(29)30)20(33)24-13(21(34)35)6-7-16(27)28/h11-15H,3-10,22-23H2,1-2H3,(H,24,33)(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,34,35).

What are the key properties of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid?

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 503.55 g/mol, XLogP of -1.63, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18306332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).