2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

C16H31N5O6 — CID 18236958

About 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 18236958) has the molecular formula C16H31N5O6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• PubChem CID: 18236958
• Molecular Formula: C16H31N5O6
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.23
• IUPAC Name: 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H31N5O6/c1-8(18)13(23)20-11(6-4-5-7-17)15(25)19-9(2)14(24)21-12(10(3)22)16(26)27/h8-12,22H,4-7,17-18H2,1-3H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
• InChIKey: LYXRFYAROPPYGI-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	-2.60
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-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 18236958) is 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The InChIKey is LYXRFYAROPPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6/c1-8(18)13(23)20-11(6-4-5-7-17)15(25)19-9(2)14(24)21-12(10(3)22)16(26)27/h8-12,22H,4-7,17-18H2,1-3H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27).

What are the key properties of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 389.45 g/mol, XLogP of -2.60, 12 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-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).