2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

C24H39N5O6 — CID 18310116

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18310116) 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-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18310116
• Molecular Formula: C24H39N5O6
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C24H39N5O6/c1-14(2)19(28-21(31)17(26)11-7-8-12-25)23(33)27-18(13-16-9-5-4-6-10-16)22(32)29-20(15(3)30)24(34)35/h4-6,9-10,14-15,17-20,30H,7-8,11-13,25-26H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35)
• InChIKey: VQGHJOWFBSAHGV-UHFFFAOYSA-N
• XLogP: -0.74
• 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	-0.74
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-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18310116) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is VQGHJOWFBSAHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-14(2)19(28-21(31)17(26)11-7-8-12-25)23(33)27-18(13-16-9-5-4-6-10-16)22(32)29-20(15(3)30)24(34)35/h4-6,9-10,14-15,17-20,30H,7-8,11-13,25-26H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 493.61 g/mol, XLogP of -0.74, 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-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18310116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).