[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate

C20H21Cl2NO3 — CID 7749541

IUPAC[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H21Cl2NO3/c1-11-7-12(2)9-15(8-11)20(25)26-14(4)19(24)23-13(3)17-6-5-16(21)10-18(17)22/h5-10,13-14H,1-4H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyJRGVTZSOWMBOFN-UONOGXRCSA-N
MW394.30 g/mol
LogP5.03
Rot. Bonds5

About [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate (PubChem CID 7749541) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
PubChem CID7749541
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H21Cl2NO3/c1-11-7-12(2)9-15(8-11)20(25)26-14(4)19(24)23-13(3)17-6-5-16(21)10-18(17)22/h5-10,13-14H,1-4H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyJRGVTZSOWMBOFN-UONOGXRCSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715044
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488933
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648647
[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] 3-nitrobenzoate
CID 7476731
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702660
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate (CID 7749541) is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The canonical SMILES for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The InChIKey is JRGVTZSOWMBOFN-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-11-7-12(2)9-15(8-11)20(25)26-14(4)19(24)23-13(3)17-6-5-16(21)10-18(17)22/h5-10,13-14H,1-4H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate has a molecular weight of 394.30 g/mol, XLogP of 5.03, 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] 3,5-dimethylbenzoate is sourced from PubChem (CID 7749541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).