2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C19H34N6O8 — CID 22653514

About 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 22653514) has the molecular formula C19H34N6O8 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22653514
• Molecular Formula: C19H34N6O8
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.24
• IUPAC Name: 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H34N6O8/c1-9(2)15(19(32)33)25-17(30)11(5-3-4-6-20)23-18(31)12(8-14(27)28)24-16(29)10(21)7-13(22)26/h9-12,15H,3-8,20-21H2,1-2H3,(H2,22,26)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: SFZHUIVJAQYDPU-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	-3.01
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-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 22653514) is 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is SFZHUIVJAQYDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O8/c1-9(2)15(19(32)33)25-17(30)11(5-3-4-6-20)23-18(31)12(8-14(27)28)24-16(29)10(21)7-13(22)26/h9-12,15H,3-8,20-21H2,1-2H3,(H2,22,26)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33).

What are the key properties of 2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

2-[[6-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 474.52 g/mol, XLogP of -3.01, 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-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22653514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).