methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate

C20H20F3NO5S — CID 11080738

IUPACmethyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@](C[S@@](=O)c1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO5S/c1-14-8-10-16(11-9-14)30(27)13-19(17(25)28-2,20(21,22)23)24-18(26)29-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,26)/t19-,30+/m0/s1
InChIKeyWPNCXSOAEFQUDP-WWOZWPLTSA-N
MW443.44 g/mol
LogP3.50
Rot. Bonds7

About methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11080738) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11080738
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@](C[S@@](=O)c1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO5S/c1-14-8-10-16(11-9-14)30(27)13-19(17(25)28-2,20(21,22)23)24-18(26)29-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,26)/t19-,30+/m0/s1
InChIKeyWPNCXSOAEFQUDP-WWOZWPLTSA-N
XLogP3.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate 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

methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 45378628
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 10916012
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
CID 102119263
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 11080738) is methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@](C[S@@](=O)c1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WPNCXSOAEFQUDP-WWOZWPLTSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-14-8-10-16(11-9-14)30(27)13-19(17(25)28-2,20(21,22)23)24-18(26)29-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,26)/t19-,30+/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 443.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11080738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).