tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate

C21H23F2NO3 — CID 135054175

IUPACtert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1c(F)cccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C21H23F2NO3/c1-20(2,3)27-19(26)21(4,13-15-16(22)11-8-12-17(15)23)24-18(25)14-9-6-5-7-10-14/h5-12H,13H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyOPVYKICLQVQLHL-NRFANRHFSA-N
MW375.42 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate

tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate (PubChem CID 135054175) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate
PubChem CID135054175
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nametert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1c(F)cccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C21H23F2NO3/c1-20(2,3)27-19(26)21(4,13-15-16(22)11-8-12-17(15)23)24-18(25)14-9-6-5-7-10-14/h5-12H,13H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyOPVYKICLQVQLHL-NRFANRHFSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dapt
CID 5311272
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
(S)-tert-butyl 2-((S)-2-(2-(3,5-difluorophenyl)acetamido)propanamido)-2-phenylacetate
CID 2956
[2-(2-fluorophenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2429922
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 4013752
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 46883745
methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 166635586
2-Benzamido-3-(4-fluorophenyl)propanoic acid
CID 327999
3-(3-Fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 44601503
(S)-2-Benzoylamino-4-phenyl-butyric acid ethyl ester
CID 9818195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate (CID 135054175) is tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate is CC(C)(C)OC(=O)[C@](C)(Cc1c(F)cccc1F)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate?
The InChIKey is OPVYKICLQVQLHL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-20(2,3)27-19(26)21(4,13-15-16(22)11-8-12-17(15)23)24-18(25)14-9-6-5-7-10-14/h5-12H,13H2,1-4H3,(H,24,25)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate?
tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate has a molecular weight of 375.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-3-(2,6-difluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 135054175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).