diethyl (2S)-2-(benzylamino)butanedioate

C15H21NO4 — CID 124630136

IUPACdiethyl (2S)-2-(benzylamino)butanedioate
SMILESCCOC(=O)C[C@H](NCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-3-19-14(17)10-13(15(18)20-4-2)16-11-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3/t13-/m0/s1
InChIKeyQEVYTOKQIQYNKZ-ZDUSSCGKSA-N
MW279.34 g/mol
LogP1.66
Rot. Bonds8

About diethyl (2S)-2-(benzylamino)butanedioate

diethyl (2S)-2-(benzylamino)butanedioate (PubChem CID 124630136) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is diethyl (2S)-2-(benzylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(benzylamino)butanedioate
PubChem CID124630136
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namediethyl (2S)-2-(benzylamino)butanedioate
SMILESCCOC(=O)C[C@H](NCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-3-19-14(17)10-13(15(18)20-4-2)16-11-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3/t13-/m0/s1
InChIKeyQEVYTOKQIQYNKZ-ZDUSSCGKSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate
CID 10936300
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate
CID 85049917
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
ethyl 2-[[2-(benzylamino)-2-oxoethyl]amino]butanoate
CID 64669138
(2S)-2-(benzylamino)butanamide
CID 131998527
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(benzylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(benzylamino)butanedioate (CID 124630136) is diethyl (2S)-2-(benzylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(benzylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(benzylamino)butanedioate is CCOC(=O)C[C@H](NCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(benzylamino)butanedioate?
The InChIKey is QEVYTOKQIQYNKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-19-14(17)10-13(15(18)20-4-2)16-11-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-(benzylamino)butanedioate?
diethyl (2S)-2-(benzylamino)butanedioate has a molecular weight of 279.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(benzylamino)butanedioate is sourced from PubChem (CID 124630136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).