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

C21H33N5O6 — CID 18741520

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

2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 18741520) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
• PubChem CID: 18741520
• Molecular Formula: C21H33N5O6
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.24
• IUPAC Name: 2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H33N5O6/c1-13(18(28)26-17(21(31)32)11-14-7-3-2-4-8-14)24-20(30)16(9-5-6-10-22)25-19(29)15(23)12-27/h2-4,7-8,13,15-17,27H,5-6,9-12,22-23H2,1H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32)
• InChIKey: KSXDHPGBBGNENN-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	-1.76
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-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid (CID 18741520) is 2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is KSXDHPGBBGNENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-13(18(28)26-17(21(31)32)11-14-7-3-2-4-8-14)24-20(30)16(9-5-6-10-22)25-19(29)15(23)12-27/h2-4,7-8,13,15-17,27H,5-6,9-12,22-23H2,1H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32).

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

2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 451.52 g/mol, XLogP of -1.76, 14 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-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 18741520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).