2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H28N6O6S — CID 18234231

About 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18234231) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18234231
• Molecular Formula: C21H28N6O6S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H28N6O6S/c1-10(22)18(29)27-16(9-34)20(31)25-14(7-17(23)28)19(30)26-15(21(32)33)6-11-8-24-13-5-3-2-4-12(11)13/h2-5,8,10,14-16,24,34H,6-7,9,22H2,1H3,(H2,23,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)
• InChIKey: PJSYMOOEYUNUQX-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18234231) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is PJSYMOOEYUNUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6S/c1-10(22)18(29)27-16(9-34)20(31)25-14(7-17(23)28)19(30)26-15(21(32)33)6-11-8-24-13-5-3-2-4-12(11)13/h2-5,8,10,14-16,24,34H,6-7,9,22H2,1H3,(H2,23,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33).

What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 492.56 g/mol, XLogP of -1.60, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18234231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).