4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

C17H19Cl2NO5 — CID 7851805

IUPAC4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2NO5/c1-4-24-15(21)7-8-16(22)25-11(3)17(23)20-10(2)13-6-5-12(18)9-14(13)19/h5-11H,4H2,1-3H3,(H,20,23)/b8-7+/t10-,11+/m1/s1
InChIKeySZEOOGOITPFBTN-SFEFJYQLSA-N
MW388.25 g/mol
LogP3.22
Rot. Bonds7

About 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851805) has the molecular formula C17H19Cl2NO5 and a molecular weight of 388.25 g/mol. Its IUPAC name is 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851805
Molecular FormulaC17H19Cl2NO5
Molecular Weight388.25 g/mol
Exact Mass387.06
IUPAC Name4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2NO5/c1-4-24-15(21)7-8-16(22)25-11(3)17(23)20-10(2)13-6-5-12(18)9-14(13)19/h5-11H,4H2,1-3H3,(H,20,23)/b8-7+/t10-,11+/m1/s1
InChIKeySZEOOGOITPFBTN-SFEFJYQLSA-N
XLogP3.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate
CID 71953926
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786136
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651532
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8672064

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (CID 7851805) is 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is SZEOOGOITPFBTN-SFEFJYQLSA-N. The full InChI is InChI=1S/C17H19Cl2NO5/c1-4-24-15(21)7-8-16(22)25-11(3)17(23)20-10(2)13-6-5-12(18)9-14(13)19/h5-11H,4H2,1-3H3,(H,20,23)/b8-7+/t10-,11+/m1/s1.
What are the key properties of 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 388.25 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).