[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C18H19NO3S — CID 7806639

IUPAC[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13-8-6-7-11-16(13)19-17(20)12-22-18(21)14(2)23-15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyCVKBPRGPZHBAJG-AWEZNQCLSA-N
MW329.42 g/mol
LogP3.66
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806639) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806639
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-13-8-6-7-11-16(13)19-17(20)12-22-18(21)14(2)23-15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyCVKBPRGPZHBAJG-AWEZNQCLSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806797
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
CID 55467782

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806639) is [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is Cc1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccccc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is CVKBPRGPZHBAJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-8-6-7-11-16(13)19-17(20)12-22-18(21)14(2)23-15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 329.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).