(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride

C₁₁H₂₄BCl₂N₃O₅S — CID 153436763

About (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride

(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 153436763) has the molecular formula C₁₁H₂₄BCl₂N₃O₅S and a molecular weight of 392.11 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 153436763
• Molecular Formula: C₁₁H₂₄BCl₂N₃O₅S
• Molecular Weight: 392.11 g/mol
• Exact Mass: 391.09
• IUPAC Name: (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.N[C@@H](CS)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C11H22BN3O5S.2ClH/c13-8(5-21)9(16)15-4-7(1-2-12(19)20)3-11(14,6-15)10(17)18;;/h7-8,19-21H,1-6,13-14H2,(H,17,18);2*1H/t7-,8-,11+;;/m0../s1
• InChIKey: NZBNPQPCLJYKQV-AVTLXFHMSA-N
• XLogP: -1.42
• TPSA: 150.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.11
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride (CID 153436763) is (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride is Cl.Cl.N[C@@H](CS)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.

What is the InChIKey of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?

The InChIKey is NZBNPQPCLJYKQV-AVTLXFHMSA-N. The full InChI is InChI=1S/C11H22BN3O5S.2ClH/c13-8(5-21)9(16)15-4-7(1-2-12(19)20)3-11(14,6-15)10(17)18;;/h7-8,19-21H,1-6,13-14H2,(H,17,18);2*1H/t7-,8-,11+;;/m0../s1.

What are the key properties of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?

(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 392.11 g/mol, XLogP of -1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 153436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153436763 — identifiers, structure, computed properties (public domain)

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