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

C17H30N6O8 — CID 22652151

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

6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid (PubChem CID 22652151) has the molecular formula C17H30N6O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid
• PubChem CID: 22652151
• Molecular Formula: C17H30N6O8
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.21
• IUPAC Name: 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H30N6O8/c1-8(21-15(28)9(19)6-12(20)24)14(27)23-11(7-13(25)26)16(29)22-10(17(30)31)4-2-3-5-18/h8-11H,2-7,18-19H2,1H3,(H2,20,24)(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31)
• InChIKey: YFQQIAJZGAZHQC-UHFFFAOYSA-N
• XLogP: -3.65
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	-3.65
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 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid (CID 22652151) is 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is YFQQIAJZGAZHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O8/c1-8(21-15(28)9(19)6-12(20)24)14(27)23-11(7-13(25)26)16(29)22-10(17(30)31)4-2-3-5-18/h8-11H,2-7,18-19H2,1H3,(H2,20,24)(H,21,28)(H,22,29)(H,23,27)(H,25,26)(H,30,31).

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

6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid has a molecular weight of 446.46 g/mol, XLogP of -3.65, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 22652151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).