6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid

C13H25N5O5 — CID 18218297

About 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid

6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 18218297) has the molecular formula C13H25N5O5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 18218297
• Molecular Formula: C13H25N5O5
• Molecular Weight: 331.37 g/mol
• Exact Mass: 331.19
• IUPAC Name: 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C13H25N5O5/c1-7(15)11(20)18-9(6-10(16)19)12(21)17-8(13(22)23)4-2-3-5-14/h7-9H,2-6,14-15H2,1H3,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)
• InChIKey: XQGIRPGAVLFKBJ-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.37
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid (CID 18218297) is 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is XQGIRPGAVLFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O5/c1-7(15)11(20)18-9(6-10(16)19)12(21)17-8(13(22)23)4-2-3-5-14/h7-9H,2-6,14-15H2,1H3,(H2,16,19)(H,17,21)(H,18,20)(H,22,23).

What are the key properties of 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid?

6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 331.37 g/mol, XLogP of -2.61, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18218297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).