2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C19H35N5O8 — CID 18308723

About 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18308723) has the molecular formula C19H35N5O8 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18308723
• Molecular Formula: C19H35N5O8
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.25
• IUPAC Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)O
• InChI: InChI=1S/C19H35N5O8/c1-9(2)14(19(31)32)23-17(29)12(8-13(26)27)22-18(30)15(10(3)25)24-16(28)11(21)6-4-5-7-20/h9-12,14-15,25H,4-8,20-21H2,1-3H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
• InChIKey: VQXJOMUIXXSTKW-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	-2.51
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)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 18308723) is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is VQXJOMUIXXSTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O8/c1-9(2)14(19(31)32)23-17(29)12(8-13(26)27)22-18(30)15(10(3)25)24-16(28)11(21)6-4-5-7-20/h9-12,14-15,25H,4-8,20-21H2,1-3H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32).

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

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 461.52 g/mol, XLogP of -2.51, 15 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)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18308723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).