[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate

C16H19Cl2NO3 — CID 8760068

IUPAC[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-9(2)7-15(20)22-11(4)16(21)19-10(3)13-6-5-12(17)8-14(13)18/h5-8,10-11H,1-4H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyGGZHYJUABMZDIQ-WDEREUQCSA-N
MW344.24 g/mol
LogP4.07
Rot. Bonds5

About [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate (PubChem CID 8760068) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
PubChem CID8760068
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-9(2)7-15(20)22-11(4)16(21)19-10(3)13-6-5-12(17)8-14(13)18/h5-8,10-11H,1-4H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyGGZHYJUABMZDIQ-WDEREUQCSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851805
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786136
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate
CID 71953926
[(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] 4-formylbenzoate
CID 7669902
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate (CID 8760068) is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The InChIKey is GGZHYJUABMZDIQ-WDEREUQCSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c1-9(2)7-15(20)22-11(4)16(21)19-10(3)13-6-5-12(17)8-14(13)18/h5-8,10-11H,1-4H3,(H,19,21)/t10-,11+/m0/s1.
What are the key properties of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate has a molecular weight of 344.24 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 8760068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).