[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C20H21ClN2O6 — CID 7884379

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O6/c1-12(19(25)23-15-6-4-14(21)5-7-15)29-18(24)11-22-20(26)13-8-16(27-2)10-17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,25)/t12-/m0/s1
InChIKeyLGQVFGBUJOAPSG-LBPRGKRZSA-N
MW420.85 g/mol
LogP2.66
Rot. Bonds8

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 7884379) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID7884379
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O6/c1-12(19(25)23-15-6-4-14(21)5-7-15)29-18(24)11-22-20(26)13-8-16(27-2)10-17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,25)/t12-/m0/s1
InChIKeyLGQVFGBUJOAPSG-LBPRGKRZSA-N
XLogP2.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884294
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884047
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 8521819
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884337
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885211
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882302
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709193
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709194
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884292
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788358
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883379

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 7884379) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is LGQVFGBUJOAPSG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-12(19(25)23-15-6-4-14(21)5-7-15)29-18(24)11-22-20(26)13-8-16(27-2)10-17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 420.85 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7884379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).