2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid

C19H38N6O6 — CID 18302558

About 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18302558) has the molecular formula C19H38N6O6 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18302558
• Molecular Formula: C19H38N6O6
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.29
• IUPAC Name: 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C19H38N6O6/c1-11(23-17(28)13(22)7-3-5-9-20)16(27)24-14(8-4-6-10-21)18(29)25-15(12(2)26)19(30)31/h11-15,26H,3-10,20-22H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)(H,30,31)
• InChIKey: ZRCXFNMIQFKNJP-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 222.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	-2.49
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-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 18302558) is 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is ZRCXFNMIQFKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O6/c1-11(23-17(28)13(22)7-3-5-9-20)16(27)24-14(8-4-6-10-21)18(29)25-15(12(2)26)19(30)31/h11-15,26H,3-10,20-22H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)(H,30,31).

What are the key properties of 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 446.55 g/mol, XLogP of -2.49, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18302558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).