2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

C20H29N5O6S — CID 18235060

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18235060) has the molecular formula C20H29N5O6S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18235060
• Molecular Formula: C20H29N5O6S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H29N5O6S/c1-11(21)17(27)23-13(7-8-16(22)26)18(28)25-15(10-32)19(29)24-14(20(30)31)9-12-5-3-2-4-6-12/h2-6,11,13-15,32H,7-10,21H2,1H3,(H2,22,26)(H,23,27)(H,24,29)(H,25,28)(H,30,31)
• InChIKey: ZSFDHWADVJKRDA-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-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18235060) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

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

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

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

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

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

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic 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-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18235060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).