ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate

C40H42N2O3 — CID 139124571

IUPACethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@](CN(Cc1ccccc1)Cc1ccccc1)(c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H42N2O3/c1-3-45-39(43)40(37-24-26-38(44-2)27-25-37,42(30-35-20-12-6-13-21-35)31-36-22-14-7-15-23-36)32-41(28-33-16-8-4-9-17-33)29-34-18-10-5-11-19-34/h4-27H,3,28-32H2,1-2H3/t40-/m1/s1
InChIKeyUHMIIPGOYUWHDR-RRHRGVEJSA-N
MW598.79 g/mol
LogP7.86
Rot. Bonds15

About ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate

ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate (PubChem CID 139124571) has the molecular formula C40H42N2O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate
PubChem CID139124571
Molecular FormulaC40H42N2O3
Molecular Weight598.79 g/mol
Exact Mass598.32
IUPAC Nameethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@](CN(Cc1ccccc1)Cc1ccccc1)(c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H42N2O3/c1-3-45-39(43)40(37-24-26-38(44-2)27-25-37,42(30-35-20-12-6-13-21-35)31-36-22-14-7-15-23-36)32-41(28-33-16-8-4-9-17-33)29-34-18-10-5-11-19-34/h4-27H,3,28-32H2,1-2H3/t40-/m1/s1
InChIKeyUHMIIPGOYUWHDR-RRHRGVEJSA-N
XLogP7.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-Diphenyl-1-[4-[phenyl-(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 10460593
(S)-6-Amino-2-[bis-(4-benzyloxy-benzyl)-amino]-hexanoic acid methyl ester
CID 44302942
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
[2-[4-[(4-Methoxyphenyl)methyl]piperazin-1-yl]-1,2-diphenylethyl] propanoate;hydrochloride
CID 90668404
methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate
CID 135054711
ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101477955
tert-butyl (2R)-3-[4-(fluoromethoxy)phenyl]-2-(tritylamino)propanoate
CID 71181962
Tert-butyl 3-[4-(fluoromethoxy)phenyl]-2-(tritylamino)propanoate
CID 77985336
3-[4-[(4-Methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,3-diphenylpropanal
CID 87631945
4-methyl-5,6-diphenylmorpholin-2-one;(3R)-4-methyl-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-2-one
CID 90795963

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate (CID 139124571) is ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate is CCOC(=O)[C@@](CN(Cc1ccccc1)Cc1ccccc1)(c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate?
The InChIKey is UHMIIPGOYUWHDR-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H42N2O3/c1-3-45-39(43)40(37-24-26-38(44-2)27-25-37,42(30-35-20-12-6-13-21-35)31-36-22-14-7-15-23-36)32-41(28-33-16-8-4-9-17-33)29-34-18-10-5-11-19-34/h4-27H,3,28-32H2,1-2H3/t40-/m1/s1.
What are the key properties of ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate?
ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate has a molecular weight of 598.79 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,3-bis(dibenzylamino)-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139124571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).