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

C12H22BN3O7 — CID 147988206

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

(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 147988206) has the molecular formula C12H22BN3O7 and a molecular weight of 331.13 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
• PubChem CID: 147988206
• Molecular Formula: C12H22BN3O7
• Molecular Weight: 331.13 g/mol
• Exact Mass: 331.16
• IUPAC Name: (3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
• SMILES: N[C@@H](CC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C12H22BN3O7/c14-8(3-9(17)18)10(19)16-5-7(1-2-13(22)23)4-12(15,6-16)11(20)21/h7-8,22-23H,1-6,14-15H2,(H,17,18)(H,20,21)/t7-,8-,12+/m0/s1
• InChIKey: IUNRVTHSNNAMLD-YVZVNANGSA-N
• XLogP: -2.72
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.13
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 147988206) is (3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is N[C@@H](CC(=O)O)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-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?

The InChIKey is IUNRVTHSNNAMLD-YVZVNANGSA-N. The full InChI is InChI=1S/C12H22BN3O7/c14-8(3-9(17)18)10(19)16-5-7(1-2-13(22)23)4-12(15,6-16)11(20)21/h7-8,22-23H,1-6,14-15H2,(H,17,18)(H,20,21)/t7-,8-,12+/m0/s1.

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

(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 331.13 g/mol, XLogP of -2.72, 7 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-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 147988206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).