ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate

C23H26N2O6S — CID 51448629

IUPACethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-30-22(28)17-9-11-18(12-10-17)24-20(26)15-31-23(29)19(13-14-32-2)25-21(27)16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,24,26)(H,25,27)/t19-/m1/s1
InChIKeyBPLZIFZTSVRXCF-LJQANCHMSA-N
MW458.54 g/mol
LogP2.90
Rot. Bonds11

About ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate (PubChem CID 51448629) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
PubChem CID51448629
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-30-22(28)17-9-11-18(12-10-17)24-20(26)15-31-23(29)19(13-14-32-2)25-21(27)16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,24,26)(H,25,27)/t19-/m1/s1
InChIKeyBPLZIFZTSVRXCF-LJQANCHMSA-N
XLogP2.90
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(2S)-2-benzamido-4-methylpentanoyl]oxyacetyl]amino]benzoate
CID 42582977
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3543460
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate (CID 51448629) is ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate?
The InChIKey is BPLZIFZTSVRXCF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-3-30-22(28)17-9-11-18(12-10-17)24-20(26)15-31-23(29)19(13-14-32-2)25-21(27)16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,24,26)(H,25,27)/t19-/m1/s1.
What are the key properties of ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate has a molecular weight of 458.54 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 51448629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).