14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid

C20H38N4O6 — CID 126639272

About 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid

14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid (PubChem CID 126639272) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid
• PubChem CID: 126639272
• Molecular Formula: C20H38N4O6
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.28
• IUPAC Name: 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid
• SMILES: CNNC(=O)CC[C@H](NNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H38N4O6/c1-21-23-18(26)15-14-16(20(29)30)22-24-17(25)12-10-8-6-4-2-3-5-7-9-11-13-19(27)28/h16,21-22H,2-15H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H,29,30)/t16-/m0/s1
• InChIKey: ALARYICOZOVKHR-INIZCTEOSA-N
• XLogP: 1.86
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid?

The IUPAC name of 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid (CID 126639272) is 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid is CNNC(=O)CC[C@H](NNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid?

The InChIKey is ALARYICOZOVKHR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-21-23-18(26)15-14-16(20(29)30)22-24-17(25)12-10-8-6-4-2-3-5-7-9-11-13-19(27)28/h16,21-22H,2-15H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H,29,30)/t16-/m0/s1.

What are the key properties of 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid?

14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid has a molecular weight of 430.55 g/mol, XLogP of 1.86, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[(1S)-1-carboxy-4-(2-methylhydrazinyl)-4-oxobutyl]hydrazinyl]-14-oxotetradecanoic acid is sourced from PubChem (CID 126639272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).