2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate

C23H32N3O6S- — CID 19046180

IUPAC2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
SMILESCC(C)(C)OC(=O)C1CSC(C(C)(C)C)N1C(=O)CNC(=O)Nc1cccc(CC(=O)[O-])c1
InChIInChI=1S/C23H33N3O6S/c1-22(2,3)20-26(16(13-33-20)19(30)32-23(4,5)6)17(27)12-24-21(31)25-15-9-7-8-14(10-15)11-18(28)29/h7-10,16,20H,11-13H2,1-6H3,(H,28,29)(H2,24,25,31)/p-1
InChIKeyLLHIYDAXXWGSEX-UHFFFAOYSA-M
MW478.59 g/mol
LogP1.76
Rot. Bonds6

About 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate

2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate (PubChem CID 19046180) has the molecular formula C23H32N3O6S- and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Name2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
PubChem CID19046180
Molecular FormulaC23H32N3O6S-
Molecular Weight478.59 g/mol
Exact Mass478.20
IUPAC Name2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
SMILESCC(C)(C)OC(=O)C1CSC(C(C)(C)C)N1C(=O)CNC(=O)Nc1cccc(CC(=O)[O-])c1
InChIInChI=1S/C23H33N3O6S/c1-22(2,3)20-26(16(13-33-20)19(30)32-23(4,5)6)17(27)12-24-21(31)25-15-9-7-8-14(10-15)11-18(28)29/h7-10,16,20H,11-13H2,1-6H3,(H,28,29)(H2,24,25,31)/p-1
InChIKeyLLHIYDAXXWGSEX-UHFFFAOYSA-M
XLogP1.76
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-(2,3-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-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
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-[(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 (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 139824366
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
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
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The IUPAC name of 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate (CID 19046180) is 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The canonical SMILES for 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate is CC(C)(C)OC(=O)C1CSC(C(C)(C)C)N1C(=O)CNC(=O)Nc1cccc(CC(=O)[O-])c1.
What is the InChIKey of 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The InChIKey is LLHIYDAXXWGSEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N3O6S/c1-22(2,3)20-26(16(13-33-20)19(30)32-23(4,5)6)17(27)12-24-21(31)25-15-9-7-8-14(10-15)11-18(28)29/h7-10,16,20H,11-13H2,1-6H3,(H,28,29)(H2,24,25,31)/p-1.
What are the key properties of 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate has a molecular weight of 478.59 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 19046180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).