methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate

C13H21F3N2O5S — CID 169084445

IUPACmethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3N2O5S/c1-7(17-11(21)23-12(2,3)4)9(19)18-8(10(20)22-5)6-24-13(14,15)16/h7-8H,6H2,1-5H3,(H,17,21)(H,18,19)/t7-,8-/m0/s1
InChIKeyTVVAPRDLFBJFOG-YUMQZZPRSA-N
MW374.38 g/mol
LogP1.81
Rot. Bonds6

About methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate

methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate (PubChem CID 169084445) has the molecular formula C13H21F3N2O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate
PubChem CID169084445
Molecular FormulaC13H21F3N2O5S
Molecular Weight374.38 g/mol
Exact Mass374.11
IUPAC Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3N2O5S/c1-7(17-11(21)23-12(2,3)4)9(19)18-8(10(20)22-5)6-24-13(14,15)16/h7-8H,6H2,1-5H3,(H,17,21)(H,18,19)/t7-,8-/m0/s1
InChIKeyTVVAPRDLFBJFOG-YUMQZZPRSA-N
XLogP1.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate with MolForge

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Related Compounds

methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propanoate
CID 11054039
N-(Tert-butoxycarbonyl)-L-methionyl-L-alanine methyl ester
CID 45049922
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate
CID 20788864
methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132515376
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
CID 132515377
methyl (2R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132515378
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate
CID 132515379
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
CID 132515380
Methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164682414
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
CID 164682415
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
CID 164682416
Methyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164682417

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate (CID 169084445) is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate is COC(=O)[C@H](CSC(F)(F)F)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-(trifluoromethylsulfanyl)propanoate?
The InChIKey is TVVAPRDLFBJFOG-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H21F3N2O5S/c1-7(17-11(21)23-12(2,3)4)9(19)18-8(10(20)22-5)6-24-13(14,15)16/h7-8H,6H2,1-5H3,(H,17,21)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 374.38 g/mol, XLogP of 1.81, 6 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-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 169084445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).