[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H18Cl2N2O5 — CID 40855482

IUPAC[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O5/c1-11(14-8-7-13(22)9-17(14)23)24-19(27)12(2)30-18(26)10-25-20(28)15-5-3-4-6-16(15)21(25)29/h3-9,11-12H,10H2,1-2H3,(H,24,27)/t11-,12-/m1/s1
InChIKeySTAJELFESCCLCF-VXGBXAGGSA-N
MW449.29 g/mol
LogP3.40
Rot. Bonds6

About [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 40855482) has the molecular formula C21H18Cl2N2O5 and a molecular weight of 449.29 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID40855482
Molecular FormulaC21H18Cl2N2O5
Molecular Weight449.29 g/mol
Exact Mass448.06
IUPAC Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O5/c1-11(14-8-7-13(22)9-17(14)23)24-19(27)12(2)30-18(26)10-25-20(28)15-5-3-4-6-16(15)21(25)29/h3-9,11-12H,10H2,1-2H3,(H,24,27)/t11-,12-/m1/s1
InChIKeySTAJELFESCCLCF-VXGBXAGGSA-N
XLogP3.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55562262
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763681
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 51556459
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8672064
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590476
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 7765547

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 40855482) is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is C[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is STAJELFESCCLCF-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5/c1-11(14-8-7-13(22)9-17(14)23)24-19(27)12(2)30-18(26)10-25-20(28)15-5-3-4-6-16(15)21(25)29/h3-9,11-12H,10H2,1-2H3,(H,24,27)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 449.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 40855482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).