2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C23H36N4O5S — CID 18260062

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18260062) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18260062
• Molecular Formula: C23H36N4O5S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(C)C)C(=O)O
• InChI: InChI=1S/C23H36N4O5S/c1-13(2)10-18(23(31)32)26-22(30)19(14(3)4)27-21(29)17(25-20(28)16(24)12-33)11-15-8-6-5-7-9-15/h5-9,13-14,16-19,33H,10-12,24H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32)
• InChIKey: NNIXZXRXGZWSNH-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-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18260062) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NNIXZXRXGZWSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-13(2)10-18(23(31)32)26-22(30)19(14(3)4)27-21(29)17(25-20(28)16(24)12-33)11-15-8-6-5-7-9-15/h5-9,13-14,16-19,33H,10-12,24H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic 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-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18260062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).