1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate

C21H25NO4 — CID 102477689

IUPAC1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
SMILESCCOC(=O)[C@H](CC(=O)OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-3-26-21(24)19(14-20(23)25-2)22(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13,19H,3,14-16H2,1-2H3/t19-/m0/s1
InChIKeyFMLKPZZZMTVNNB-IBGZPJMESA-N
MW355.43 g/mol
LogP3.18
Rot. Bonds9

About 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate

1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate (PubChem CID 102477689) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
PubChem CID102477689
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
SMILESCCOC(=O)[C@H](CC(=O)OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-3-26-21(24)19(14-20(23)25-2)22(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13,19H,3,14-16H2,1-2H3/t19-/m0/s1
InChIKeyFMLKPZZZMTVNNB-IBGZPJMESA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
CID 102383366
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
ethyl 3-(cyclopenten-1-yl)-2-(dibenzylamino)propanoate
CID 101463161
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
ethyl 2-[2-aminoethyl(benzyl)amino]pentanoate
CID 106511569
ethyl 2-(dibenzylamino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 102477685
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate (CID 102477689) is 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate is CCOC(=O)[C@H](CC(=O)OC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate?
The InChIKey is FMLKPZZZMTVNNB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-26-21(24)19(14-20(23)25-2)22(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13,19H,3,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate?
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate has a molecular weight of 355.43 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate is sourced from PubChem (CID 102477689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).