methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate

C19H25F3N2O5S — CID 146165370

IUPACmethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O5S/c1-11(23-17(27)29-18(2,3)4)15(25)24-14(16(26)28-5)10-30-13-8-6-12(7-9-13)19(20,21)22/h6-9,11,14H,10H2,1-5H3,(H,23,27)(H,24,25)/t11-,14-/m0/s1
InChIKeyXXROKRJFMAUMGF-FZMZJTMJSA-N
MW450.48 g/mol
LogP3.37
Rot. Bonds7

About methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate

methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 146165370) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID146165370
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O5S/c1-11(23-17(27)29-18(2,3)4)15(25)24-14(16(26)28-5)10-30-13-8-6-12(7-9-13)19(20,21)22/h6-9,11,14H,10H2,1-5H3,(H,23,27)(H,24,25)/t11-,14-/m0/s1
InChIKeyXXROKRJFMAUMGF-FZMZJTMJSA-N
XLogP3.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate
CID 2765837
S-[4-(difluoromethyl)phenyl] 2-[[(2R)-2-aminopropanoyl]amino]ethanethioate
CID 57396738
Boc-Phe-Cys(CF3)-OMe
CID 102026794
d-Alanyl-2-[[4-(difluoromethyl)phenyl]thio]-glycine
CID 129661102
Boc-Leu-Cys(Ph(4-F))-OMe
CID 146165372
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]propanoyl]amino]propanoate
CID 166441879
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[4-(trifluoromethyl)phenyl]ethenylsulfanyl]propanoate
CID 176422584
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422585
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422586
Boc-Leu-Cys(Ph(4-CF3))-OMe
CID 178346444
Boc-Cys(Bn)-Ala-OtBu
CID 166441382
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522483

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 146165370) is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is COC(=O)[C@H](CSc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is XXROKRJFMAUMGF-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-11(23-17(27)29-18(2,3)4)15(25)24-14(16(26)28-5)10-30-13-8-6-12(7-9-13)19(20,21)22/h6-9,11,14H,10H2,1-5H3,(H,23,27)(H,24,25)/t11-,14-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 450.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 146165370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).