[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C21H21ClN2O4 — CID 8939927

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-14-8-10-17(12-18(14)22)24-20(26)13-28-21(27)15(2)23-19(25)11-9-16-6-4-3-5-7-16/h3-12,15H,13H2,1-2H3,(H,23,25)(H,24,26)/b11-9+/t15-/m0/s1
InChIKeyGAFPNTPACMBVGA-GDXASINISA-N
MW400.86 g/mol
LogP3.35
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8939927) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8939927
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-14-8-10-17(12-18(14)22)24-20(26)13-28-21(27)15(2)23-19(25)11-9-16-6-4-3-5-7-16/h3-12,15H,13H2,1-2H3,(H,23,25)(H,24,26)/b11-9+/t15-/m0/s1
InChIKeyGAFPNTPACMBVGA-GDXASINISA-N
XLogP3.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939992
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55927542
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535
[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 42899408
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 11934989
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191563
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984759
(E)-N-(4-chloro-3-methylphenyl)-3-phenylprop-2-enamide
CID 59569556

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8939927) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is GAFPNTPACMBVGA-GDXASINISA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-8-10-17(12-18(14)22)24-20(26)13-28-21(27)15(2)23-19(25)11-9-16-6-4-3-5-7-16/h3-12,15H,13H2,1-2H3,(H,23,25)(H,24,26)/b11-9+/t15-/m0/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 400.86 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8939927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).