ethyl 2-benzamido-3-tert-butylsulfanylpropanoate

C16H23NO3S — CID 68746269

IUPACethyl 2-benzamido-3-tert-butylsulfanylpropanoate
SMILESCCOC(=O)C(CSC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-5-20-15(19)13(11-21-16(2,3)4)17-14(18)12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3,(H,17,18)
InChIKeyRUOFYIDOVQGNGL-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-benzamido-3-tert-butylsulfanylpropanoate

ethyl 2-benzamido-3-tert-butylsulfanylpropanoate (PubChem CID 68746269) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-benzamido-3-tert-butylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3-tert-butylsulfanylpropanoate
PubChem CID68746269
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-benzamido-3-tert-butylsulfanylpropanoate
SMILESCCOC(=O)C(CSC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-5-20-15(19)13(11-21-16(2,3)4)17-14(18)12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3,(H,17,18)
InChIKeyRUOFYIDOVQGNGL-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-benzamido-4-methylpentanoate
CID 12773376
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
CID 70659039
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163180035
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3-tert-butylsulfanylpropanoate?
The IUPAC name of ethyl 2-benzamido-3-tert-butylsulfanylpropanoate (CID 68746269) is ethyl 2-benzamido-3-tert-butylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-benzamido-3-tert-butylsulfanylpropanoate?
The canonical SMILES for ethyl 2-benzamido-3-tert-butylsulfanylpropanoate is CCOC(=O)C(CSC(C)(C)C)NC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzamido-3-tert-butylsulfanylpropanoate?
The InChIKey is RUOFYIDOVQGNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-20-15(19)13(11-21-16(2,3)4)17-14(18)12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-benzamido-3-tert-butylsulfanylpropanoate?
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate has a molecular weight of 309.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3-tert-butylsulfanylpropanoate is sourced from PubChem (CID 68746269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).