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

C17H33N5O5 — CID 18295940

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

2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18295940) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18295940
• Molecular Formula: C17H33N5O5
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.25
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C)C(=O)O
• InChI: InChI=1S/C17H33N5O5/c1-4-10(2)14(19)16(25)22-12(7-5-6-8-18)15(24)20-9-13(23)21-11(3)17(26)27/h10-12,14H,4-9,18-19H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)
• InChIKey: FQYDHPHUTUBAAY-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	-1.32
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 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid (CID 18295940) is 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is FQYDHPHUTUBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5/c1-4-10(2)14(19)16(25)22-12(7-5-6-8-18)15(24)20-9-13(23)21-11(3)17(26)27/h10-12,14H,4-9,18-19H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27).

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

2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 387.48 g/mol, XLogP of -1.32, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18295940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).