tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C30H42BNO5 — CID 172766473

About tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 172766473) has the molecular formula C30H42BNO5 and a molecular weight of 507.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• PubChem CID: 172766473
• Molecular Formula: C30H42BNO5
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.32
• IUPAC Name: tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@@](C)(NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C30H42BNO5/c1-26(2,3)21-14-12-20(13-15-21)24(33)32-30(11,25(34)35-27(4,5)6)22-16-18-23(19-17-22)31-36-28(7,8)29(9,10)37-31/h12-19H,1-11H3,(H,32,33)/t30-/m0/s1
• InChIKey: MJMJGHDQCVOVRI-PMERELPUSA-N
• XLogP: 5.27
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 172766473) is tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CC(C)(C)OC(=O)[C@@](C)(NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The InChIKey is MJMJGHDQCVOVRI-PMERELPUSA-N. The full InChI is InChI=1S/C30H42BNO5/c1-26(2,3)21-14-12-20(13-15-21)24(33)32-30(11,25(34)35-27(4,5)6)22-16-18-23(19-17-22)31-36-28(7,8)29(9,10)37-31/h12-19H,1-11H3,(H,32,33)/t30-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 507.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 172766473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).