2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C21H32N4O5S — CID 18500866

About 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18500866) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18500866
• Molecular Formula: C21H32N4O5S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.21
• IUPAC Name: 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H32N4O5S/c1-4-12(2)17(22)20(28)23-13(3)18(26)24-15(10-14-8-6-5-7-9-14)19(27)25-16(11-31)21(29)30/h5-9,12-13,15-17,31H,4,10-11,22H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)
• InChIKey: QNZKMYIAQCZPCL-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	0.09
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]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18500866) is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is QNZKMYIAQCZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-4-12(2)17(22)20(28)23-13(3)18(26)24-15(10-14-8-6-5-7-9-14)19(27)25-16(11-31)21(29)30/h5-9,12-13,15-17,31H,4,10-11,22H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30).

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

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 452.58 g/mol, XLogP of 0.09, 12 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]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18500866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).