2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid

C20H27N5O5S — CID 19943646

About 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid (PubChem CID 19943646) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
• PubChem CID: 19943646
• Molecular Formula: C20H27N5O5S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.17
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
• SMILES: CC(NC(=O)C(C)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C20H27N5O5S/c1-10(17(26)24-11(2)20(29)30)23-19(28)16(9-31)25-18(27)14(21)7-12-8-22-15-6-4-3-5-13(12)15/h3-6,8,10-11,14,16,22,31H,7,9,21H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)
• InChIKey: LBUNTKKLSBUPEC-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid (CID 19943646) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?

The InChIKey is LBUNTKKLSBUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-10(17(26)24-11(2)20(29)30)23-19(28)16(9-31)25-18(27)14(21)7-12-8-22-15-6-4-3-5-13(12)15/h3-6,8,10-11,14,16,22,31H,7,9,21H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30).

What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid?

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 449.53 g/mol, XLogP of -0.45, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 19943646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).