tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate

C21H24FNO3 — CID 135054171

IUPACtert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C21H24FNO3/c1-20(2,3)26-19(25)21(4,14-16-12-8-9-13-17(16)22)23-18(24)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3,(H,23,24)/t21-/m0/s1
InChIKeySTOLDKZGLKSLSA-NRFANRHFSA-N
MW357.43 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate

tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate (PubChem CID 135054171) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate
PubChem CID135054171
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Nametert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C21H24FNO3/c1-20(2,3)26-19(25)21(4,14-16-12-8-9-13-17(16)22)23-18(24)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3,(H,23,24)/t21-/m0/s1
InChIKeySTOLDKZGLKSLSA-NRFANRHFSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
Alanine, N-benzoyl-3-phenyl-, cyanomethyl ester, L-
CID 47313
[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
methyl (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 27146790
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
(S)-2-[3-(3,5-Difluoro-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid ethyl ester
CID 44338852
ethenyl (2S)-2-benzamido-3-phenylpropanoate
CID 90679313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate (CID 135054171) is tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate is CC(C)(C)OC(=O)[C@](C)(Cc1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate?
The InChIKey is STOLDKZGLKSLSA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-20(2,3)26-19(25)21(4,14-16-12-8-9-13-17(16)22)23-18(24)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3,(H,23,24)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate?
tert-butyl (2S)-2-benzamido-3-(2-fluorophenyl)-2-methylpropanoate has a molecular weight of 357.43 g/mol, XLogP of 3.90, 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-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 135054171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).