benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate

C21H23F4NO3S — CID 11385270

IUPACbenzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
SMILESCc1ccc([S@](=O)N[C@@H](C(C)C)[C@](F)(C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H23F4NO3S/c1-14(2)18(26-30(28)17-11-9-15(3)10-12-17)20(22,21(23,24)25)19(27)29-13-16-7-5-4-6-8-16/h4-12,14,18,26H,13H2,1-3H3/t18-,20-,30-/m0/s1
InChIKeyVVBROOIQCLYDOX-QTBKOHNUSA-N
MW445.48 g/mol
LogP4.65
Rot. Bonds8

About benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate

benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate (PubChem CID 11385270) has the molecular formula C21H23F4NO3S and a molecular weight of 445.48 g/mol. Its IUPAC name is benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
PubChem CID11385270
Molecular FormulaC21H23F4NO3S
Molecular Weight445.48 g/mol
Exact Mass445.13
IUPAC Namebenzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
SMILESCc1ccc([S@](=O)N[C@@H](C(C)C)[C@](F)(C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H23F4NO3S/c1-14(2)18(26-30(28)17-11-9-15(3)10-12-17)20(22,21(23,24)25)19(27)29-13-16-7-5-4-6-8-16/h4-12,14,18,26H,13H2,1-3H3/t18-,20-,30-/m0/s1
InChIKeyVVBROOIQCLYDOX-QTBKOHNUSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate 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

ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 10916012
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate
CID 102388400
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
CID 10832141
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate?
The IUPAC name of benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate (CID 11385270) is benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate?
The canonical SMILES for benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate is Cc1ccc([S@](=O)N[C@@H](C(C)C)[C@](F)(C(=O)OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate?
The InChIKey is VVBROOIQCLYDOX-QTBKOHNUSA-N. The full InChI is InChI=1S/C21H23F4NO3S/c1-14(2)18(26-30(28)17-11-9-15(3)10-12-17)20(22,21(23,24)25)19(27)29-13-16-7-5-4-6-8-16/h4-12,14,18,26H,13H2,1-3H3/t18-,20-,30-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate?
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate has a molecular weight of 445.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 11385270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).