(2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride

C24H39BClN3O5 — CID 168919976

About (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride

(2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride (PubChem CID 168919976) has the molecular formula C24H39BClN3O5 and a molecular weight of 495.86 g/mol. Its IUPAC name is (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
• PubChem CID: 168919976
• Molecular Formula: C24H39BClN3O5
• Molecular Weight: 495.86 g/mol
• Exact Mass: 495.27
• IUPAC Name: (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N2CCOCC2)OC1(C)C.Cl
• InChI: InChI=1S/C24H38BN3O5.ClH/c1-23(2)24(3,4)33-25(32-23)20(12-8-11-18-9-6-5-7-10-18)27-22(30)19(26)17-21(29)28-13-15-31-16-14-28;/h5-7,9-10,19-20H,8,11-17,26H2,1-4H3,(H,27,30);1H/t19-,20-;/m0./s1
• InChIKey: XWDLTRHKYAQPLI-FKLPMGAJSA-N
• XLogP: 2.12
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.86
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
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 (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?

The IUPAC name of (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride (CID 168919976) is (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N2CCOCC2)OC1(C)C.Cl.

What is the InChIKey of (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?

The InChIKey is XWDLTRHKYAQPLI-FKLPMGAJSA-N. The full InChI is InChI=1S/C24H38BN3O5.ClH/c1-23(2)24(3,4)33-25(32-23)20(12-8-11-18-9-6-5-7-10-18)27-22(30)19(26)17-21(29)28-13-15-31-16-14-28;/h5-7,9-10,19-20H,8,11-17,26H2,1-4H3,(H,27,30);1H/t19-,20-;/m0./s1.

What are the key properties of (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?

(2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride has a molecular weight of 495.86 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride is sourced from PubChem (CID 168919976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).