6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C20H38N6O8 — CID 18304600

About 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18304600) has the molecular formula C20H38N6O8 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18304600
• Molecular Formula: C20H38N6O8
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.28
• IUPAC Name: 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H38N6O8/c21-9-3-1-5-12(23)17(30)24-13(7-8-16(28)29)18(31)26-15(11-27)19(32)25-14(20(33)34)6-2-4-10-22/h12-15,27H,1-11,21-23H2,(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: SWTZABMWWCROSE-UHFFFAOYSA-N
• XLogP: -3.03
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18304600) is 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is SWTZABMWWCROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O8/c21-9-3-1-5-12(23)17(30)24-13(7-8-16(28)29)18(31)26-15(11-27)19(32)25-14(20(33)34)6-2-4-10-22/h12-15,27H,1-11,21-23H2,(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 490.56 g/mol, XLogP of -3.03, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18304600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).