benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate

C30H29NO2 — CID 10928230

IUPACbenzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO2/c32-30(33-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1
InChIKeyXOAGXYJGAZOTAA-LJAQVGFWSA-N
MW435.57 g/mol
LogP6.04
Rot. Bonds10

About benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate

benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate (PubChem CID 10928230) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
PubChem CID10928230
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Namebenzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO2/c32-30(33-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1
InChIKeyXOAGXYJGAZOTAA-LJAQVGFWSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate (CID 10928230) is benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
The InChIKey is XOAGXYJGAZOTAA-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29NO2/c32-30(33-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate has a molecular weight of 435.57 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylamino)-3-phenylpropanoate is sourced from PubChem (CID 10928230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).