[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate

C20H21ClN2O5 — CID 2548014

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5/c1-3-27-17-7-5-4-6-16(17)20(26)22-12-18(24)28-13(2)19(25)23-15-10-8-14(21)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyMDUIRAYGUFKDTH-ZDUSSCGKSA-N
MW404.85 g/mol
LogP3.04
Rot. Bonds8

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 2548014) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID2548014
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5/c1-3-27-17-7-5-4-6-16(17)20(26)22-12-18(24)28-13(2)19(25)23-15-10-8-14(21)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyMDUIRAYGUFKDTH-ZDUSSCGKSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7992387
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735978
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735955
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736003
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269841
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269844
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
(4-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807819
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879966
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735984
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 3692292

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate (CID 2548014) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate is CCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is MDUIRAYGUFKDTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-3-27-17-7-5-4-6-16(17)20(26)22-12-18(24)28-13(2)19(25)23-15-10-8-14(21)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 404.85 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2548014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).