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

C12H24BN3O6 — CID 148578100

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

(3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 148578100) has the molecular formula C12H24BN3O6 and a molecular weight of 317.15 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
• PubChem CID: 148578100
• Molecular Formula: C12H24BN3O6
• Molecular Weight: 317.15 g/mol
• Exact Mass: 317.18
• IUPAC Name: (3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C12H24BN3O6/c1-7(17)9(14)10(18)16-5-8(2-3-13(21)22)4-12(15,6-16)11(19)20/h7-9,17,21-22H,2-6,14-15H2,1H3,(H,19,20)/t7-,8+,9+,12-/m1/s1
• InChIKey: MYESWCPHZVFPIZ-JDVQERKKSA-N
• XLogP: -2.81
• TPSA: 170.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	317.15
LogP ≤ 5	-2.81
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,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 148578100) is (3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

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

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

The InChIKey is MYESWCPHZVFPIZ-JDVQERKKSA-N. The full InChI is InChI=1S/C12H24BN3O6/c1-7(17)9(14)10(18)16-5-8(2-3-13(21)22)4-12(15,6-16)11(19)20/h7-9,17,21-22H,2-6,14-15H2,1H3,(H,19,20)/t7-,8+,9+,12-/m1/s1.

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

(3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 317.15 g/mol, XLogP of -2.81, 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-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 148578100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).