tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C27H37NO4 — CID 24745913

About tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 24745913) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• PubChem CID: 24745913
• Molecular Formula: C27H37NO4
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.27
• IUPAC Name: tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• SMILES: C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C27H37NO4/c1-20(22-15-11-8-12-16-22)28(18-21-13-9-7-10-14-21)23(17-25(29)32-26(2,3)4)24-19-30-27(5,6)31-24/h7-16,20,23-24H,17-19H2,1-6H3/t20-,23+,24+/m0/s1
• InChIKey: LLLBKKCQSWLXDR-TUACAJSNSA-N
• XLogP: 5.50
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The IUPAC name of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 24745913) is tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

What is the SMILES notation for tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The canonical SMILES for tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.

What is the InChIKey of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The InChIKey is LLLBKKCQSWLXDR-TUACAJSNSA-N. The full InChI is InChI=1S/C27H37NO4/c1-20(22-15-11-8-12-16-22)28(18-21-13-9-7-10-14-21)23(17-25(29)32-26(2,3)4)24-19-30-27(5,6)31-24/h7-16,20,23-24H,17-19H2,1-6H3/t20-,23+,24+/m0/s1.

What are the key properties of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 439.60 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 24745913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).