2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C20H29N5O6S — CID 18237861

About 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18237861) has the molecular formula C20H29N5O6S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18237861
• Molecular Formula: C20H29N5O6S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H29N5O6S/c1-11(21)17(27)24-14(9-12-5-3-2-4-6-12)19(29)23-13(7-8-16(22)26)18(28)25-15(10-32)20(30)31/h2-6,11,13-15,32H,7-10,21H2,1H3,(H2,22,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31)
• InChIKey: OOAZZXNRNZJXOX-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	7
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-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 18237861) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is OOAZZXNRNZJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O6S/c1-11(21)17(27)24-14(9-12-5-3-2-4-6-12)19(29)23-13(7-8-16(22)26)18(28)25-15(10-32)20(30)31/h2-6,11,13-15,32H,7-10,21H2,1H3,(H2,22,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31).

What are the key properties of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 467.55 g/mol, XLogP of -1.69, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18237861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).