[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate

C20H21ClN2O4 — CID 7132905

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(C)cc1Cl)c1ccccc1
InChIInChI=1S/C20H21ClN2O4/c1-13-8-9-17(16(21)10-13)23-19(25)12-27-20(26)11-18(22-14(2)24)15-6-4-3-5-7-15/h3-10,18H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyZAMVLYKRCGMCJY-SFHVURJKSA-N
MW388.85 g/mol
LogP3.40
Rot. Bonds7

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 7132905) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID7132905
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(C)cc1Cl)c1ccccc1
InChIInChI=1S/C20H21ClN2O4/c1-13-8-9-17(16(21)10-13)23-19(25)12-27-20(26)11-18(22-14(2)24)15-6-4-3-5-7-15/h3-10,18H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyZAMVLYKRCGMCJY-SFHVURJKSA-N
XLogP3.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-(2,4-dichloroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2343937
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132913
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 42961327
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272270

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate (CID 7132905) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(C)cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is ZAMVLYKRCGMCJY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-8-9-17(16(21)10-13)23-19(25)12-27-20(26)11-18(22-14(2)24)15-6-4-3-5-7-15/h3-10,18H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 388.85 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).