(1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid

C13H26BN3O5 — CID 164549405

About (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid

(1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid (PubChem CID 164549405) has the molecular formula C13H26BN3O5 and a molecular weight of 315.18 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
• PubChem CID: 164549405
• Molecular Formula: C13H26BN3O5
• Molecular Weight: 315.18 g/mol
• Exact Mass: 315.20
• IUPAC Name: (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
• SMILES: C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
• InChI: InChI=1S/C13H26BN3O5/c1-8(15)11(18)17-7-10-3-2-9(4-5-14(21)22)6-13(10,16)12(19)20/h8-10,21-22H,2-7,15-16H2,1H3,(H,17,18)(H,19,20)/t8-,9-,10-,13+/m0/s1
• InChIKey: YUZAZVPNGPARBQ-AVWBDOJWSA-N
• XLogP: -1.49
• TPSA: 158.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	315.18
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid (CID 164549405) is (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid is C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.

What is the InChIKey of (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?

The InChIKey is YUZAZVPNGPARBQ-AVWBDOJWSA-N. The full InChI is InChI=1S/C13H26BN3O5/c1-8(15)11(18)17-7-10-3-2-9(4-5-14(21)22)6-13(10,16)12(19)20/h8-10,21-22H,2-7,15-16H2,1H3,(H,17,18)(H,19,20)/t8-,9-,10-,13+/m0/s1.

What are the key properties of (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?

(1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of -1.49, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164549405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).