diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate

C17H28N2O6 — CID 71420266

IUPACdiethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N(CCCCC#N)CC(=O)OCC
InChIInChI=1S/C17H28N2O6/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2/h14H,4-9,11-13H2,1-3H3/t14-/m0/s1
InChIKeyWQHWJJUMFKULIU-AWEZNQCLSA-N
MW356.42 g/mol
LogP1.43
Rot. Bonds13

About diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate

diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate (PubChem CID 71420266) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
PubChem CID71420266
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Namediethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N(CCCCC#N)CC(=O)OCC
InChIInChI=1S/C17H28N2O6/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2/h14H,4-9,11-13H2,1-3H3/t14-/m0/s1
InChIKeyWQHWJJUMFKULIU-AWEZNQCLSA-N
XLogP1.43
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate
CID 158673007
diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 58695040
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate
CID 106713790
ethyl 2-[(1-amino-1-oxobutan-2-yl)-propylamino]acetate
CID 62899515
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
CID 64660525
ethyl 2-[2-cyanoethyl(methyl)amino]pentanoate
CID 79974219
ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate
CID 62011813
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
CID 56806573
ethyl 2-[bis(cyanomethyl)amino]butanoate
CID 64661054
4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 58703850

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
The IUPAC name of diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate (CID 71420266) is diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
The canonical SMILES for diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate is CCOC(=O)C[C@@H](C(=O)OCC)N(CCCCC#N)CC(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
The InChIKey is WQHWJJUMFKULIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2/h14H,4-9,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate has a molecular weight of 356.42 g/mol, XLogP of 1.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate is sourced from PubChem (CID 71420266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).