benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate

C37H35NO3 — CID 138964503

IUPACbenzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate
SMILESO=C(OCc1ccccc1)[C@](CN(Cc1ccccc1)Cc1ccccc1)(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H35NO3/c39-36(40-28-33-20-10-3-11-21-33)37(35-24-14-5-15-25-35,41-29-34-22-12-4-13-23-34)30-38(26-31-16-6-1-7-17-31)27-32-18-8-2-9-19-32/h1-25H,26-30H2/t37-/m1/s1
InChIKeyPLSAMWXUAGEHKX-DIPNUNPCSA-N
MW541.69 g/mol
LogP7.54
Rot. Bonds13

About benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate

benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate (PubChem CID 138964503) has the molecular formula C37H35NO3 and a molecular weight of 541.69 g/mol. Its IUPAC name is benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate
PubChem CID138964503
Molecular FormulaC37H35NO3
Molecular Weight541.69 g/mol
Exact Mass541.26
IUPAC Namebenzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate
SMILESO=C(OCc1ccccc1)[C@](CN(Cc1ccccc1)Cc1ccccc1)(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H35NO3/c39-36(40-28-33-20-10-3-11-21-33)37(35-24-14-5-15-25-35,41-29-34-22-12-4-13-23-34)30-38(26-31-16-6-1-7-17-31)27-32-18-8-2-9-19-32/h1-25H,26-30H2/t37-/m1/s1
InChIKeyPLSAMWXUAGEHKX-DIPNUNPCSA-N
XLogP7.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-3-pyrrolidinyl hydroxy(diphenyl)acetate
CID 380023
(1-Benzyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate
CID 44360205
2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
Acetic acid, 2,2-diphenyl-2-ethoxy-, 2-(methylphenethylamino)ethyl ester, hydrochloride
CID 33997
Acetic acid, 2,2-diphenyl-2-ethoxy-, 2-(benzylmethylamino)ethyl ester
CID 33999
Benzeneacetic acid, 3-(4-(diphenylmethyl)-1-piperazinyl)-1-phenylpropyl ester
CID 3073542
ethyl (2R)-3-(dibenzylamino)-2-(4-fluorophenyl)-2-methoxypropanoate
CID 138964403
[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139038738
(4-Benzylmorpholin-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16254823
2-(Dipropylamino)ethyl 2-ethoxy-2,2-diphenylacetate
CID 44522626
[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101414614

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate?
The IUPAC name of benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate (CID 138964503) is benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate.
What is the SMILES notation for benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate?
The canonical SMILES for benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate is O=C(OCc1ccccc1)[C@](CN(Cc1ccccc1)Cc1ccccc1)(OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate?
The InChIKey is PLSAMWXUAGEHKX-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H35NO3/c39-36(40-28-33-20-10-3-11-21-33)37(35-24-14-5-15-25-35,41-29-34-22-12-4-13-23-34)30-38(26-31-16-6-1-7-17-31)27-32-18-8-2-9-19-32/h1-25H,26-30H2/t37-/m1/s1.
What are the key properties of benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate?
benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate has a molecular weight of 541.69 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(dibenzylamino)-2-phenyl-2-phenylmethoxypropanoate is sourced from PubChem (CID 138964503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).