(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid

C16H33N5O4 — CID 24983240

About (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid (PubChem CID 24983240) has the molecular formula C16H33N5O4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
• PubChem CID: 24983240
• Molecular Formula: C16H33N5O4
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.25
• IUPAC Name: (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
• SMILES: CCCCC(N)C(=O)NC(CCN)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C16H33N5O4/c1-2-3-6-11(19)14(22)20-12(8-10-18)15(23)21-13(16(24)25)7-4-5-9-17/h11-13H,2-10,17-19H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t11?,12?,13-/m0/s1
• InChIKey: LAFLYHHOFMDPJF-BPCQOVAHSA-N
• XLogP: -0.96
• TPSA: 173.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	-0.96
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 (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid (CID 24983240) is (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid is CCCCC(N)C(=O)NC(CCN)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid?

The InChIKey is LAFLYHHOFMDPJF-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H33N5O4/c1-2-3-6-11(19)14(22)20-12(8-10-18)15(23)21-13(16(24)25)7-4-5-9-17/h11-13H,2-10,17-19H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t11?,12?,13-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid has a molecular weight of 359.47 g/mol, XLogP of -0.96, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 24983240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).