2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid

C17H29N5O9 — CID 18305183

About 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid

2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid (PubChem CID 18305183) has the molecular formula C17H29N5O9 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid
• PubChem CID: 18305183
• Molecular Formula: C17H29N5O9
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N5O9/c18-6-2-1-3-9(19)15(28)20-8-12(23)21-10(4-5-13(24)25)16(29)22-11(17(30)31)7-14(26)27/h9-11H,1-8,18-19H2,(H,20,28)(H,21,23)(H,22,29)(H,24,25)(H,26,27)(H,30,31)
• InChIKey: QPZHEEVWDYZMHE-UHFFFAOYSA-N
• XLogP: -3.05
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid (CID 18305183) is 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid?

The InChIKey is QPZHEEVWDYZMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O9/c18-6-2-1-3-9(19)15(28)20-8-12(23)21-10(4-5-13(24)25)16(29)22-11(17(30)31)7-14(26)27/h9-11H,1-8,18-19H2,(H,20,28)(H,21,23)(H,22,29)(H,24,25)(H,26,27)(H,30,31).

What are the key properties of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid?

2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid has a molecular weight of 447.45 g/mol, XLogP of -3.05, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 18305183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).