2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid

C22H35N5O6 — CID 18745329

About 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18745329) has the molecular formula C22H35N5O6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18745329
• Molecular Formula: C22H35N5O6
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.26
• IUPAC Name: 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H35N5O6/c1-13(25-21(31)18(24)14(2)28)19(29)26-16(10-6-7-11-23)20(30)27-17(22(32)33)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-18,28H,6-7,10-12,23-24H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)
• InChIKey: PNLGEMWOBYJSSH-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	-1.37
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-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18745329) is 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is PNLGEMWOBYJSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6/c1-13(25-21(31)18(24)14(2)28)19(29)26-16(10-6-7-11-23)20(30)27-17(22(32)33)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-18,28H,6-7,10-12,23-24H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33).

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

2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 465.55 g/mol, XLogP of -1.37, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18745329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).