2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid

C24H39N5O6 — CID 19950244

About 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 19950244) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 19950244
• Molecular Formula: C24H39N5O6
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H39N5O6/c1-4-14(2)20(24(34)35)29-23(33)19(7-5-6-12-25)28-21(31)15(3)27-22(32)18(26)13-16-8-10-17(30)11-9-16/h8-11,14-15,18-20,30H,4-7,12-13,25-26H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)
• InChIKey: MHHCILCWNPOLHO-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	-0.00
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-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid (CID 19950244) is 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is MHHCILCWNPOLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-4-14(2)20(24(34)35)29-23(33)19(7-5-6-12-25)28-21(31)15(3)27-22(32)18(26)13-16-8-10-17(30)11-9-16/h8-11,14-15,18-20,30H,4-7,12-13,25-26H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35).

What are the key properties of 2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid?

2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 493.61 g/mol, XLogP of -0.00, 15 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-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19950244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).