6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C19H34N6O9 — CID 22654404

About 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 22654404) has the molecular formula C19H34N6O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 22654404
• Molecular Formula: C19H34N6O9
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.24
• IUPAC Name: 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H34N6O9/c1-9(26)15(18(32)24-12(19(33)34)4-2-3-7-20)25-17(31)11(5-6-14(28)29)23-16(30)10(21)8-13(22)27/h9-12,15,26H,2-8,20-21H2,1H3,(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34)
• InChIKey: JJTWXWBUMUTGPS-UHFFFAOYSA-N
• XLogP: -3.90
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	-3.90
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-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 22654404) is 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is JJTWXWBUMUTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O9/c1-9(26)15(18(32)24-12(19(33)34)4-2-3-7-20)25-17(31)11(5-6-14(28)29)23-16(30)10(21)8-13(22)27/h9-12,15,26H,2-8,20-21H2,1H3,(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34).

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

6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 490.51 g/mol, XLogP of -3.90, 17 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-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22654404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).