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

C24H28FN3O4S — CID 86750532

IUPACtert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCc1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3F)SC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28FN3O4S/c1-15-8-7-9-16(12-15)27-23(31)26-13-20(29)28-19(22(30)32-24(2,3)4)14-33-21(28)17-10-5-6-11-18(17)25/h5-12,19,21H,13-14H2,1-4H3,(H2,26,27,31)/t19-,21+/m0/s1
InChIKeyCIJXGECUJYPUQJ-PZJWPPBQSA-N
MW473.57 g/mol
LogP4.24
Rot. Bonds5

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

tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 86750532) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
PubChem CID86750532
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Nametert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCc1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3F)SC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28FN3O4S/c1-15-8-7-9-16(12-15)27-23(31)26-13-20(29)28-19(22(30)32-24(2,3)4)14-33-21(28)17-10-5-6-11-18(17)25/h5-12,19,21H,13-14H2,1-4H3,(H2,26,27,31)/t19-,21+/m0/s1
InChIKeyCIJXGECUJYPUQJ-PZJWPPBQSA-N
XLogP4.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (CID 86750532) is tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is Cc1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3F)SC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is CIJXGECUJYPUQJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-15-8-7-9-16(12-15)27-23(31)26-13-20(29)28-19(22(30)32-24(2,3)4)14-33-21(28)17-10-5-6-11-18(17)25/h5-12,19,21H,13-14H2,1-4H3,(H2,26,27,31)/t19-,21+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 86750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).