2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C21H33N5O5S — CID 18302586

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18302586) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18302586
• Molecular Formula: C21H33N5O5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H33N5O5S/c1-13(24-19(28)15(23)9-5-6-10-22)18(27)25-16(11-14-7-3-2-4-8-14)20(29)26-17(12-32)21(30)31/h2-4,7-8,13,15-17,32H,5-6,9-12,22-23H2,1H3,(H,24,28)(H,25,27)(H,26,29)(H,30,31)
• InChIKey: ODZLRQDRBTYMAT-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18302586) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is ODZLRQDRBTYMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-13(24-19(28)15(23)9-5-6-10-22)18(27)25-16(11-14-7-3-2-4-8-14)20(29)26-17(12-32)21(30)31/h2-4,7-8,13,15-17,32H,5-6,9-12,22-23H2,1H3,(H,24,28)(H,25,27)(H,26,29)(H,30,31).

What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 467.59 g/mol, XLogP of -0.83, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18302586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).