[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

C20H21Cl2NO4 — CID 7488933

IUPAC[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-12(17-9-8-16(21)10-18(17)22)23-19(24)13(2)27-20(25)15-6-4-14(5-7-15)11-26-3/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t12-,13-/m0/s1
InChIKeyCAYSIULYNIHDSU-STQMWFEESA-N
MW410.30 g/mol
LogP4.56
Rot. Bonds7

About [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (PubChem CID 7488933) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
PubChem CID7488933
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-12(17-9-8-16(21)10-18(17)22)23-19(24)13(2)27-20(25)15-6-4-14(5-7-15)11-26-3/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t12-,13-/m0/s1
InChIKeyCAYSIULYNIHDSU-STQMWFEESA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate with MolForge

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Related Compounds

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822194
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715044
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8672064
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (CID 7488933) is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The InChIKey is CAYSIULYNIHDSU-STQMWFEESA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-12(17-9-8-16(21)10-18(17)22)23-19(24)13(2)27-20(25)15-6-4-14(5-7-15)11-26-3/h4-10,12-13H,11H2,1-3H3,(H,23,24)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate has a molecular weight of 410.30 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7488933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).