tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate

C29H31ClF3NO2 — CID 122472814

About tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate

tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 122472814) has the molecular formula C29H31ClF3NO2 and a molecular weight of 518.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 122472814
• Molecular Formula: C29H31ClF3NO2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
• SMILES: C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H31ClF3NO2/c1-20(22-13-9-6-10-14-22)34(19-21-11-7-5-8-12-21)26(18-27(35)36-28(2,3)4)23-15-16-25(30)24(17-23)29(31,32)33/h5-17,20,26H,18-19H2,1-4H3/t20-,26+/m1/s1
• InChIKey: CVODNOYYADZQII-IBVKSMDESA-N
• XLogP: 8.40
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate?

The IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate (CID 122472814) is tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate.

What is the SMILES notation for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate?

The canonical SMILES for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate?

The InChIKey is CVODNOYYADZQII-IBVKSMDESA-N. The full InChI is InChI=1S/C29H31ClF3NO2/c1-20(22-13-9-6-10-14-22)34(19-21-11-7-5-8-12-21)26(18-27(35)36-28(2,3)4)23-15-16-25(30)24(17-23)29(31,32)33/h5-17,20,26H,18-19H2,1-4H3/t20-,26+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate?

tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 518.02 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 122472814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).