2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C22H33N5O6S — CID 22653944

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 22653944) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 22653944
• Molecular Formula: C22H33N5O6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H33N5O6S/c1-3-12(2)18(22(32)33)27-20(30)15(9-13-7-5-4-6-8-13)25-21(31)16(11-34)26-19(29)14(23)10-17(24)28/h4-8,12,14-16,18,34H,3,9-11,23H2,1-2H3,(H2,24,28)(H,25,31)(H,26,29)(H,27,30)(H,32,33)
• InChIKey: PCGOLKAXZKIWMK-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	-1.05
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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 22653944) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The InChIKey is PCGOLKAXZKIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-3-12(2)18(22(32)33)27-20(30)15(9-13-7-5-4-6-8-13)25-21(31)16(11-34)26-19(29)14(23)10-17(24)28/h4-8,12,14-16,18,34H,3,9-11,23H2,1-2H3,(H2,24,28)(H,25,31)(H,26,29)(H,27,30)(H,32,33).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 495.60 g/mol, XLogP of -1.05, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22653944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).