2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C23H36N4O5S — CID 18502481

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18502481) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18502481
• Molecular Formula: C23H36N4O5S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C23H36N4O5S/c1-5-14(4)18(24)22(30)26-17(12-33)21(29)25-16(11-15-9-7-6-8-10-15)20(28)27-19(13(2)3)23(31)32/h6-10,13-14,16-19,33H,5,11-12,24H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)
• InChIKey: QPTGKVUBUSSYMX-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 18502481) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is QPTGKVUBUSSYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-5-14(4)18(24)22(30)26-17(12-33)21(29)25-16(11-15-9-7-6-8-10-15)20(28)27-19(13(2)3)23(31)32/h6-10,13-14,16-19,33H,5,11-12,24H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32).

What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 480.63 g/mol, XLogP of 0.73, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18502481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).