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

C24H39N5O6 — CID 18309452

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

2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18309452) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18309452
• Molecular Formula: C24H39N5O6
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: 2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C24H39N5O6/c1-14(2)12-20(24(34)35)29-21(31)15(3)27-23(33)19(13-16-7-9-17(30)10-8-16)28-22(32)18(26)6-4-5-11-25/h7-10,14-15,18-20,30H,4-6,11-13,25-26H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H,34,35)
• InChIKey: UKXWTOMWVJAWHF-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-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18309452) is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid.

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

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

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

The InChIKey is UKXWTOMWVJAWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-14(2)12-20(24(34)35)29-21(31)15(3)27-23(33)19(13-16-7-9-17(30)10-8-16)28-22(32)18(26)6-4-5-11-25/h7-10,14-15,18-20,30H,4-6,11-13,25-26H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H,34,35).

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

2-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-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-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18309452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).