(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid

C14H29BN4O5 — CID 146723579

About (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid

(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid (PubChem CID 146723579) has the molecular formula C14H29BN4O5 and a molecular weight of 344.22 g/mol. Its IUPAC name is (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid
• PubChem CID: 146723579
• Molecular Formula: C14H29BN4O5
• Molecular Weight: 344.22 g/mol
• Exact Mass: 344.22
• IUPAC Name: (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid
• SMILES: NCCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C14H29BN4O5/c16-6-2-1-3-11(17)12(20)19-8-10(4-5-15(23)24)7-14(18,9-19)13(21)22/h10-11,23-24H,1-9,16-18H2,(H,21,22)/t10-,11-,14+/m0/s1
• InChIKey: RFLLKKLVSPBDNC-COPLHBTASA-N
• XLogP: -2.06
• TPSA: 176.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.22
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid (CID 146723579) is (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid is NCCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.

What is the InChIKey of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid?

The InChIKey is RFLLKKLVSPBDNC-COPLHBTASA-N. The full InChI is InChI=1S/C14H29BN4O5/c16-6-2-1-3-11(17)12(20)19-8-10(4-5-15(23)24)7-14(18,9-19)13(21)22/h10-11,23-24H,1-9,16-18H2,(H,21,22)/t10-,11-,14+/m0/s1.

What are the key properties of (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid?

(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of -2.06, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146723579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).