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

C33H36N2O2 — CID 146168369

IUPACethyl (2S)-2,3-bis(dibenzylamino)propanoate
SMILESCCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H36N2O2/c1-2-37-33(36)32(35(25-30-19-11-5-12-20-30)26-31-21-13-6-14-22-31)27-34(23-28-15-7-3-8-16-28)24-29-17-9-4-10-18-29/h3-22,32H,2,23-27H2,1H3/t32-/m0/s1
InChIKeyQDXLVNZLBWXNSP-YTTGMZPUSA-N
MW492.66 g/mol
LogP6.32
Rot. Bonds13

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

ethyl (2S)-2,3-bis(dibenzylamino)propanoate (PubChem CID 146168369) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl (2S)-2,3-bis(dibenzylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2,3-bis(dibenzylamino)propanoate
PubChem CID146168369
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Nameethyl (2S)-2,3-bis(dibenzylamino)propanoate
SMILESCCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H36N2O2/c1-2-37-33(36)32(35(25-30-19-11-5-12-20-30)26-31-21-13-6-14-22-31)27-34(23-28-15-7-3-8-16-28)24-29-17-9-4-10-18-29/h3-22,32H,2,23-27H2,1H3/t32-/m0/s1
InChIKeyQDXLVNZLBWXNSP-YTTGMZPUSA-N
XLogP6.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2,3-bis(dibenzylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
CID 102383366
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
ethyl 2-[2-aminoethyl(benzyl)amino]pentanoate
CID 106511569
ethyl 3-(cyclopenten-1-yl)-2-(dibenzylamino)propanoate
CID 101463161
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,3-bis(dibenzylamino)propanoate?
The IUPAC name of ethyl (2S)-2,3-bis(dibenzylamino)propanoate (CID 146168369) is ethyl (2S)-2,3-bis(dibenzylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2,3-bis(dibenzylamino)propanoate?
The canonical SMILES for ethyl (2S)-2,3-bis(dibenzylamino)propanoate is CCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2,3-bis(dibenzylamino)propanoate?
The InChIKey is QDXLVNZLBWXNSP-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-2-37-33(36)32(35(25-30-19-11-5-12-20-30)26-31-21-13-6-14-22-31)27-34(23-28-15-7-3-8-16-28)24-29-17-9-4-10-18-29/h3-22,32H,2,23-27H2,1H3/t32-/m0/s1.
What are the key properties of ethyl (2S)-2,3-bis(dibenzylamino)propanoate?
ethyl (2S)-2,3-bis(dibenzylamino)propanoate has a molecular weight of 492.66 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,3-bis(dibenzylamino)propanoate is sourced from PubChem (CID 146168369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).