tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate

C34H35F2NO2 — CID 140935723

About tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate

tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate (PubChem CID 140935723) has the molecular formula C34H35F2NO2 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
• PubChem CID: 140935723
• Molecular Formula: C34H35F2NO2
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.26
• IUPAC Name: tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
• SMILES: C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1ccc(-c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C34H35F2NO2/c1-24(26-13-9-6-10-14-26)37(23-25-11-7-5-8-12-25)32(22-33(38)39-34(2,3)4)28-17-15-27(16-18-28)30-20-19-29(35)21-31(30)36/h5-21,24,32H,22-23H2,1-4H3/t24-,32+/m1/s1
• InChIKey: SULURZIJGHCQSS-QNLPTKCRSA-N
• XLogP: 8.67
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	8.67
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-(2,4-difluorophenyl)phenyl]propanoate?

The IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate (CID 140935723) is tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate.

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

The canonical SMILES for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1ccc(-c2ccc(F)cc2F)cc1.

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

The InChIKey is SULURZIJGHCQSS-QNLPTKCRSA-N. The full InChI is InChI=1S/C34H35F2NO2/c1-24(26-13-9-6-10-14-26)37(23-25-11-7-5-8-12-25)32(22-33(38)39-34(2,3)4)28-17-15-27(16-18-28)30-20-19-29(35)21-31(30)36/h5-21,24,32H,22-23H2,1-4H3/t24-,32+/m1/s1.

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

tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate has a molecular weight of 527.66 g/mol, XLogP of 8.67, 9 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-(2,4-difluorophenyl)phenyl]propanoate is sourced from PubChem (CID 140935723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).