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

C25H28N3O6S- — CID 19968212

IUPAC2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)[O-])c1
InChIInChI=1S/C25H29N3O6S/c1-25(2,3)34-23(32)19-15-35-22(17-9-5-4-6-10-17)28(19)20(29)14-26-24(33)27-18-11-7-8-16(12-18)13-21(30)31/h4-12,19,22H,13-15H2,1-3H3,(H,30,31)(H2,26,27,33)/p-1
InChIKeyGFWKDHOBERNTEA-UHFFFAOYSA-M
MW498.58 g/mol
LogP2.09
Rot. Bonds7

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

2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate (PubChem CID 19968212) has the molecular formula C25H28N3O6S- and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Name2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
PubChem CID19968212
Molecular FormulaC25H28N3O6S-
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)[O-])c1
InChIInChI=1S/C25H29N3O6S/c1-25(2,3)34-23(32)19-15-35-22(17-9-5-4-6-10-17)28(19)20(29)14-26-24(33)27-18-11-7-8-16(12-18)13-21(30)31/h4-12,19,22H,13-15H2,1-3H3,(H,30,31)(H2,26,27,33)/p-1
InChIKeyGFWKDHOBERNTEA-UHFFFAOYSA-M
XLogP2.09
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.09
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]acetic acid
CID 19968213
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-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
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-[(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
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
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
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The IUPAC name of 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate (CID 19968212) is 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The canonical SMILES for 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate is CC(C)(C)OC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)[O-])c1.
What is the InChIKey of 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The InChIKey is GFWKDHOBERNTEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N3O6S/c1-25(2,3)34-23(32)19-15-35-22(17-9-5-4-6-10-17)28(19)20(29)14-26-24(33)27-18-11-7-8-16(12-18)13-21(30)31/h4-12,19,22H,13-15H2,1-3H3,(H,30,31)(H2,26,27,33)/p-1.
What are the key properties of 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate?
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate has a molecular weight of 498.58 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 19968212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).