propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate

C22H26N2O5S — CID 55494275

IUPACpropan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-16(2)29-21(25)15-20(17-8-4-3-5-9-17)23-22(26)18-10-6-11-19(14-18)24-12-7-13-30(24,27)28/h3-6,8-11,14,16,20H,7,12-13,15H2,1-2H3,(H,23,26)
InChIKeyKKZNBBOMIIXUCP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.04
Rot. Bonds7

About propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 55494275) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate
PubChem CID55494275
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namepropan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-16(2)29-21(25)15-20(17-8-4-3-5-9-17)23-22(26)18-10-6-11-19(14-18)24-12-7-13-30(24,27)28/h3-6,8-11,14,16,20H,7,12-13,15H2,1-2H3,(H,23,26)
InChIKeyKKZNBBOMIIXUCP-UHFFFAOYSA-N
XLogP3.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-methoxyphenyl)-phenylmethyl]benzamide
CID 24596783
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 42333076
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methylphenyl)ethyl]benzamide
CID 46586730
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25493244
(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 132661357
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18591757
propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate
CID 26975678
propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate (CID 55494275) is propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is KKZNBBOMIIXUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16(2)29-21(25)15-20(17-8-4-3-5-9-17)23-22(26)18-10-6-11-19(14-18)24-12-7-13-30(24,27)28/h3-6,8-11,14,16,20H,7,12-13,15H2,1-2H3,(H,23,26).
What are the key properties of propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 430.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 55494275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).