tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate

C29H34BrNO3 — CID 101047735

About tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate

tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate (PubChem CID 101047735) has the molecular formula C29H34BrNO3 and a molecular weight of 524.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
• PubChem CID: 101047735
• Molecular Formula: C29H34BrNO3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 523.17
• IUPAC Name: tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
• SMILES: COc1ccc([C@@H](C)N(Cc2ccccc2)[C@@H](CC(=O)OC(C)(C)C)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C29H34BrNO3/c1-21(23-14-16-26(33-5)17-15-23)31(20-22-10-7-6-8-11-22)27(19-28(32)34-29(2,3)4)24-12-9-13-25(30)18-24/h6-18,21,27H,19-20H2,1-5H3/t21-,27+/m1/s1
• InChIKey: LFQKJDRZUDPCNT-ZBLYBZFDSA-N
• XLogP: 7.49
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate?

The IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate (CID 101047735) is tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate.

What is the SMILES notation for tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate?

The canonical SMILES for tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate is COc1ccc([C@@H](C)N(Cc2ccccc2)[C@@H](CC(=O)OC(C)(C)C)c2cccc(Br)c2)cc1.

What is the InChIKey of tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate?

The InChIKey is LFQKJDRZUDPCNT-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H34BrNO3/c1-21(23-14-16-26(33-5)17-15-23)31(20-22-10-7-6-8-11-22)27(19-28(32)34-29(2,3)4)24-12-9-13-25(30)18-24/h6-18,21,27H,19-20H2,1-5H3/t21-,27+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate?

tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate has a molecular weight of 524.50 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate is sourced from PubChem (CID 101047735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).