2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C24H39N5O6S — CID 18307383

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18307383) has the molecular formula C24H39N5O6S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18307383
• Molecular Formula: C24H39N5O6S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
• InChI: InChI=1S/C24H39N5O6S/c1-15(30)20(23(33)28-19(24(34)35)14-16-8-4-3-5-9-16)29-22(32)18(11-13-36-2)27-21(31)17(26)10-6-7-12-25/h3-5,8-9,15,17-20,30H,6-7,10-14,25-26H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35)
• InChIKey: DQZFKQLHCQFECX-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 18307383) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is DQZFKQLHCQFECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6S/c1-15(30)20(23(33)28-19(24(34)35)14-16-8-4-3-5-9-16)29-22(32)18(11-13-36-2)27-21(31)17(26)10-6-7-12-25/h3-5,8-9,15,17-20,30H,6-7,10-14,25-26H2,1-2H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 525.67 g/mol, XLogP of -0.64, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18307383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).