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Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate

C34H37NO2 — CID 135001314

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H37NO2/c1-26(28-16-10-6-11-17-28)35(25-27-14-8-5-9-15-27)32(24-33(36)37-34(2,3)4)31-22-20-30(21-23-31)29-18-12-7-13-19-29/h5-23,26,32H,24-25H2,1-4H3/t26-,32?/m1/s1
InChIKeyHPVYYVKBOICURE-PSPFREQMSA-N
MW491.68 g/mol
LogP8.39
Rot. Bonds9

About Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate

Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 135001314) has the molecular formula C34H37NO2 and a molecular weight of 491.68 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound NameTert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID135001314
Molecular FormulaC34H37NO2
Molecular Weight491.68 g/mol
Exact Mass491.28
IUPAC Nametert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H37NO2/c1-26(28-16-10-6-11-17-28)35(25-27-14-8-5-9-15-27)32(24-33(36)37-34(2,3)4)31-22-20-30(21-23-31)29-18-12-7-13-19-29/h5-23,26,32H,24-25H2,1-4H3/t26-,32?/m1/s1
InChIKeyHPVYYVKBOICURE-PSPFREQMSA-N
XLogP8.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate (CID 135001314) is tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is HPVYYVKBOICURE-PSPFREQMSA-N. The full InChI is InChI=1S/C34H37NO2/c1-26(28-16-10-6-11-17-28)35(25-27-14-8-5-9-15-27)32(24-33(36)37-34(2,3)4)31-22-20-30(21-23-31)29-18-12-7-13-19-29/h5-23,26,32H,24-25H2,1-4H3/t26-,32?/m1/s1.
What are the key properties of Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate?
Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 491.68 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 135001314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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