tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

C25H30FN3O5S — CID 54073077

IUPACtert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CCO)c1
InChIInChI=1S/C25H30FN3O5S/c1-25(2,3)34-23(32)20-15-35-22(18-9-4-5-10-19(18)26)29(20)21(31)14-27-24(33)28-17-8-6-7-16(13-17)11-12-30/h4-10,13,20,22,30H,11-12,14-15H2,1-3H3,(H2,27,28,33)/t20-,22+/m0/s1
InChIKeyMHVIMSWPGDPEIW-RBBKRZOGSA-N
MW503.60 g/mol
LogP3.47
Rot. Bonds7

About tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 54073077) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
PubChem CID54073077
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Nametert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CCO)c1
InChIInChI=1S/C25H30FN3O5S/c1-25(2,3)34-23(32)20-15-35-22(18-9-4-5-10-19(18)26)29(20)21(31)14-27-24(33)28-17-8-6-7-16(13-17)11-12-30/h4-10,13,20,22,30H,11-12,14-15H2,1-3H3,(H2,27,28,33)/t20-,22+/m0/s1
InChIKeyMHVIMSWPGDPEIW-RBBKRZOGSA-N
XLogP3.47
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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]acetic acid
CID 19968213
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
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-[[(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-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19046180
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
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 139824366
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
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-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (CID 54073077) is tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(CCO)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is MHVIMSWPGDPEIW-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-25(2,3)34-23(32)20-15-35-22(18-9-4-5-10-19(18)26)29(20)21(31)14-27-24(33)28-17-8-6-7-16(13-17)11-12-30/h4-10,13,20,22,30H,11-12,14-15H2,1-3H3,(H2,27,28,33)/t20-,22+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 54073077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).