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

C25H27NO2 — CID 11132487

IUPACethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO2/c1-2-28-25(27)24(18-21-12-6-3-7-13-21)26(19-22-14-8-4-9-15-22)20-23-16-10-5-11-17-23/h3-17,24H,2,18-20H2,1H3/t24-/m0/s1
InChIKeyQZDUEPPBXHHTGJ-DEOSSOPVSA-N
MW373.50 g/mol
LogP4.86
Rot. Bonds9

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

ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate (PubChem CID 11132487) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
PubChem CID11132487
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Nameethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO2/c1-2-28-25(27)24(18-21-12-6-3-7-13-21)26(19-22-14-8-4-9-15-22)20-23-16-10-5-11-17-23/h3-17,24H,2,18-20H2,1H3/t24-/m0/s1
InChIKeyQZDUEPPBXHHTGJ-DEOSSOPVSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate (CID 11132487) is ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
The InChIKey is QZDUEPPBXHHTGJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27NO2/c1-2-28-25(27)24(18-21-12-6-3-7-13-21)26(19-22-14-8-4-9-15-22)20-23-16-10-5-11-17-23/h3-17,24H,2,18-20H2,1H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate?
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate has a molecular weight of 373.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate is sourced from PubChem (CID 11132487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).