[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C21H24N2O6 — CID 8884745

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H24N2O6/c1-13-6-5-7-15(10-13)20(25)22-14(2)21(26)29-12-19(24)23-17-11-16(27-3)8-9-18(17)28-4/h5-11,14H,12H2,1-4H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyPHDFVZXPMCXURL-AWEZNQCLSA-N
MW400.43 g/mol
LogP2.31
Rot. Bonds8

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8884745) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8884745
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H24N2O6/c1-13-6-5-7-15(10-13)20(25)22-14(2)21(26)29-12-19(24)23-17-11-16(27-3)8-9-18(17)28-4/h5-11,14H,12H2,1-4H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyPHDFVZXPMCXURL-AWEZNQCLSA-N
XLogP2.31
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 3503389
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884813
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885264
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791367
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 4145246
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 18205833

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8884745) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is PHDFVZXPMCXURL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13-6-5-7-15(10-13)20(25)22-14(2)21(26)29-12-19(24)23-17-11-16(27-3)8-9-18(17)28-4/h5-11,14H,12H2,1-4H3,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 400.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8884745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).