tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

C29H41N3O6SSi — CID 139824377

IUPACtert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2)N1[C@H](O)CNC(=O)Nc1cccc(C(=O)OCC[Si](C)(C)C)c1
InChIInChI=1S/C29H41N3O6SSi/c1-29(2,3)38-27(35)23-19-39-25(20-11-8-7-9-12-20)32(23)24(33)18-30-28(36)31-22-14-10-13-21(17-22)26(34)37-15-16-40(4,5)6/h7-14,17,23-25,33H,15-16,18-19H2,1-6H3,(H2,30,31,36)/t23-,24+,25+/m0/s1
InChIKeyQSLHJZIZGVTUFR-ISJGIBHGSA-N
MW587.82 g/mol
LogP5.08
Rot. Bonds10

About tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 139824377) has the molecular formula C29H41N3O6SSi and a molecular weight of 587.82 g/mol. Its IUPAC name is tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID139824377
Molecular FormulaC29H41N3O6SSi
Molecular Weight587.82 g/mol
Exact Mass587.25
IUPAC Nametert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2)N1[C@H](O)CNC(=O)Nc1cccc(C(=O)OCC[Si](C)(C)C)c1
InChIInChI=1S/C29H41N3O6SSi/c1-29(2,3)38-27(35)23-19-39-25(20-11-8-7-9-12-20)32(23)24(33)18-30-28(36)31-22-14-10-13-21(17-22)26(34)37-15-16-40(4,5)6/h7-14,17,23-25,33H,15-16,18-19H2,1-6H3,(H2,30,31,36)/t23-,24+,25+/m0/s1
InChIKeyQSLHJZIZGVTUFR-ISJGIBHGSA-N
XLogP5.08
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.82
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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 (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57112296
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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid
CID 19968112
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 139692966
ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate
CID 142578895
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 139824377) is tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1CS[C@H](c2ccccc2)N1[C@H](O)CNC(=O)Nc1cccc(C(=O)OCC[Si](C)(C)C)c1.
What is the InChIKey of tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is QSLHJZIZGVTUFR-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H41N3O6SSi/c1-29(2,3)38-27(35)23-19-39-25(20-11-8-7-9-12-20)32(23)24(33)18-30-28(36)31-22-14-10-13-21(17-22)26(34)37-15-16-40(4,5)6/h7-14,17,23-25,33H,15-16,18-19H2,1-6H3,(H2,30,31,36)/t23-,24+,25+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 587.82 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 139824377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).