tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

C26H29F2N3O6S — CID 86750542

IUPACtert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N2[C@@H](c3cccc(F)c3F)SC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H29F2N3O6S/c1-26(2,3)37-24(34)19-14-38-23(17-9-6-10-18(27)22(17)28)31(19)20(32)13-29-25(35)30-16-8-5-7-15(11-16)12-21(33)36-4/h5-11,19,23H,12-14H2,1-4H3,(H2,29,30,35)/t19-,23+/m0/s1
InChIKeyFQAJGAZJBGWNEW-WMZHIEFXSA-N
MW549.60 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 86750542) has the molecular formula C26H29F2N3O6S and a molecular weight of 549.60 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
PubChem CID86750542
Molecular FormulaC26H29F2N3O6S
Molecular Weight549.60 g/mol
Exact Mass549.17
IUPAC Nametert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N2[C@@H](c3cccc(F)c3F)SC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H29F2N3O6S/c1-26(2,3)37-24(34)19-14-38-23(17-9-6-10-18(27)22(17)28)31(19)20(32)13-29-25(35)30-16-8-5-7-15(11-16)12-21(33)36-4/h5-11,19,23H,12-14H2,1-4H3,(H2,29,30,35)/t19-,23+/m0/s1
InChIKeyFQAJGAZJBGWNEW-WMZHIEFXSA-N
XLogP3.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
CID 54052487
tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 139697014
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 131719909
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19046180
2-[3-[[(2R)-1-[(2R,4R)-2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]carbamoylamino]phenyl]acetic acid
CID 67713191
2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 19709526
tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 139824366
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (CID 86750542) is tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is COC(=O)Cc1cccc(NC(=O)NCC(=O)N2[C@@H](c3cccc(F)c3F)SC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is FQAJGAZJBGWNEW-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H29F2N3O6S/c1-26(2,3)37-24(34)19-14-38-23(17-9-6-10-18(27)22(17)28)31(19)20(32)13-29-25(35)30-16-8-5-7-15(11-16)12-21(33)36-4/h5-11,19,23H,12-14H2,1-4H3,(H2,29,30,35)/t19-,23+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 549.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 86750542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).