(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride

C₂₁H₄₁ClN₂O₃ — CID 155550276

About (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride

(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride (PubChem CID 155550276) has the molecular formula C₂₁H₄₁ClN₂O₃ and a molecular weight of 405.02 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
• PubChem CID: 155550276
• Molecular Formula: C₂₁H₄₁ClN₂O₃
• Molecular Weight: 405.02 g/mol
• Exact Mass: 404.28
• IUPAC Name: (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)C(=O)O.Cl
• InChI: InChI=1S/C21H40N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(18-22)21(25)26;/h9-10,19H,2-8,11-18,22H2,1H3,(H,23,24)(H,25,26);1H/b10-9-;/t19-;/m0./s1
• InChIKey: JARXWPOVWPCQJZ-PUXKSNPUSA-N
• XLogP: 4.97
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.02
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?

The IUPAC name of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride (CID 155550276) is (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)C(=O)O.Cl.

What is the InChIKey of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?

The InChIKey is JARXWPOVWPCQJZ-PUXKSNPUSA-N. The full InChI is InChI=1S/C21H40N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(18-22)21(25)26;/h9-10,19H,2-8,11-18,22H2,1H3,(H,23,24)(H,25,26);1H/b10-9-;/t19-;/m0./s1.

What are the key properties of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?

(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride has a molecular weight of 405.02 g/mol, XLogP of 4.97, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 155550276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155550276 — identifiers, structure, computed properties (public domain)

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