2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid

C15H29N5O6 — CID 18302481

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 18302481) has the molecular formula C15H29N5O6 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18302481
• Molecular Formula: C15H29N5O6
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.21
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NCC(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C15H29N5O6/c1-8(19-14(24)10(17)5-3-4-6-16)13(23)18-7-11(22)20-12(9(2)21)15(25)26/h8-10,12,21H,3-7,16-17H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)(H,25,26)
• InChIKey: WVESJIKHXLTFQB-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid (CID 18302481) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NCC(=O)NC(C(=O)O)C(C)O.

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

The InChIKey is WVESJIKHXLTFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O6/c1-8(19-14(24)10(17)5-3-4-6-16)13(23)18-7-11(22)20-12(9(2)21)15(25)26/h8-10,12,21H,3-7,16-17H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)(H,25,26).

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

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 375.43 g/mol, XLogP of -2.99, 12 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]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18302481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).