6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid

C15H29N5O6 — CID 18747903

About 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid (PubChem CID 18747903) has the molecular formula C15H29N5O6 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18747903
• Molecular Formula: C15H29N5O6
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.21
• IUPAC Name: 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C15H29N5O6/c1-8(13(23)20-10(15(25)26)5-3-4-6-16)19-11(22)7-18-14(24)12(17)9(2)21/h8-10,12,21H,3-7,16-17H2,1-2H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)
• InChIKey: HCWSVKJAFJASMH-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	-2.99
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 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid (CID 18747903) is 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid is CC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

The InChIKey is HCWSVKJAFJASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O6/c1-8(13(23)20-10(15(25)26)5-3-4-6-16)19-11(22)7-18-14(24)12(17)9(2)21/h8-10,12,21H,3-7,16-17H2,1-2H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26).

What are the key properties of 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid?

6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid has a molecular weight of 375.43 g/mol, XLogP of -2.99, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18747903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).