[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid

C20H31BN2O7 — CID 174049843

About [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid

[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid (PubChem CID 174049843) has the molecular formula C20H31BN2O7 and a molecular weight of 422.29 g/mol. Its IUPAC name is [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
• PubChem CID: 174049843
• Molecular Formula: C20H31BN2O7
• Molecular Weight: 422.29 g/mol
• Exact Mass: 422.22
• IUPAC Name: [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
• SMILES: COC[C@@H](NC(=O)O)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C20H31BN2O7/c1-19(2)20(3,4)30-21(29-19)16(11-12-28-14-9-7-6-8-10-14)23-17(24)15(13-27-5)22-18(25)26/h6-10,15-16,22H,11-13H2,1-5H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1
• InChIKey: ZHEYLVGBUIPLTJ-CVEARBPZSA-N
• XLogP: 1.85
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.29
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
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 [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid?

The IUPAC name of [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid (CID 174049843) is [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid is COC[C@@H](NC(=O)O)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid?

The InChIKey is ZHEYLVGBUIPLTJ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H31BN2O7/c1-19(2)20(3,4)30-21(29-19)16(11-12-28-14-9-7-6-8-10-14)23-17(24)15(13-27-5)22-18(25)26/h6-10,15-16,22H,11-13H2,1-5H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1.

What are the key properties of [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid?

[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid has a molecular weight of 422.29 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 174049843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).