Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride

C₂₅H₄₉ClN₂O₃ — CID 155549500

About Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride

Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride (PubChem CID 155549500) has the molecular formula C₂₅H₄₉ClN₂O₃ and a molecular weight of 461.13 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride.

Molecular Properties

• Compound Name: Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
• PubChem CID: 155549500
• Molecular Formula: C₂₅H₄₉ClN₂O₃
• Molecular Weight: 461.13 g/mol
• Exact Mass: 460.34
• IUPAC Name: methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
• InChI: InChI=1S/C25H48N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26;/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28);1H/b11-10-;/t23-;/m0./s1
• InChIKey: NLJNGQBJOSDGQP-PYWJUKQHSA-N
• XLogP: 6.23
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.13
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?

The IUPAC name of Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride (CID 155549500) is methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride.

What is the SMILES notation for Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?

The canonical SMILES for Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl.

What is the InChIKey of Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?

The InChIKey is NLJNGQBJOSDGQP-PYWJUKQHSA-N. The full InChI is InChI=1S/C25H48N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26;/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28);1H/b11-10-;/t23-;/m0./s1.

What are the key properties of Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?

Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride has a molecular weight of 461.13 g/mol, XLogP of 6.23, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride is sourced from PubChem (CID 155549500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155549500 — identifiers, structure, computed properties (public domain)

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