ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate

C20H21NO5S — CID 7806735

IUPACethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-25-20(24)16-11-7-8-12-17(16)21-18(22)13-26-19(23)14(2)27-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyDLDAUBGCIZPWLU-AWEZNQCLSA-N
MW387.46 g/mol
LogP3.53
Rot. Bonds8

About ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate (PubChem CID 7806735) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
PubChem CID7806735
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-25-20(24)16-11-7-8-12-17(16)21-18(22)13-26-19(23)14(2)27-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyDLDAUBGCIZPWLU-AWEZNQCLSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806797
ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115639
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
CID 55467782
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
ethyl 2-[[2-[(2R)-2-(carbamoylamino)-4-methylpentanoyl]oxyacetyl]amino]benzoate
CID 7990905
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate (CID 7806735) is ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
The InChIKey is DLDAUBGCIZPWLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-25-20(24)16-11-7-8-12-17(16)21-18(22)13-26-19(23)14(2)27-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate has a molecular weight of 387.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7806735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).