2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C19H37N5O6 — CID 18749689

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 18749689) has the molecular formula C19H37N5O6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 18749689
• Molecular Formula: C19H37N5O6
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.27
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C19H37N5O6/c1-10(2)9-14(17(27)22-11(3)19(29)30)24-16(26)13(7-5-6-8-20)23-18(28)15(21)12(4)25/h10-15,25H,5-9,20-21H2,1-4H3,(H,22,27)(H,23,28)(H,24,26)(H,29,30)
• InChIKey: ROIZNMGGFMZROM-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 18749689) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is ROIZNMGGFMZROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O6/c1-10(2)9-14(17(27)22-11(3)19(29)30)24-16(26)13(7-5-6-8-20)23-18(28)15(21)12(4)25/h10-15,25H,5-9,20-21H2,1-4H3,(H,22,27)(H,23,28)(H,24,26)(H,29,30).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 431.53 g/mol, XLogP of -1.57, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 18749689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).