methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate

C20H21NO5S — CID 7806369

IUPACmethyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@H](C)Sc2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c1-13-9-10-15(20(24)25-3)11-17(13)21-18(22)12-26-19(23)14(2)27-16-7-5-4-6-8-16/h4-11,14H,12H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyRTXRSWHPBHIPGQ-AWEZNQCLSA-N
MW387.46 g/mol
LogP3.44
Rot. Bonds7

About methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate

methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate (PubChem CID 7806369) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
PubChem CID7806369
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@H](C)Sc2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c1-13-9-10-15(20(24)25-3)11-17(13)21-18(22)12-26-19(23)14(2)27-16-7-5-4-6-8-16/h4-11,14H,12H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyRTXRSWHPBHIPGQ-AWEZNQCLSA-N
XLogP3.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
methyl 3-[[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 42939175
methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 33240444
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate (CID 7806369) is methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@H](C)Sc2ccccc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
The InChIKey is RTXRSWHPBHIPGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-9-10-15(20(24)25-3)11-17(13)21-18(22)12-26-19(23)14(2)27-16-7-5-4-6-8-16/h4-11,14H,12H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate has a molecular weight of 387.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7806369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).