methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

C29H28N2O5S — CID 12967894

About methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 12967894) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
• PubChem CID: 12967894
• Molecular Formula: C29H28N2O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.17
• IUPAC Name: methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
• SMILES: COC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H28N2O5S/c1-18(26(32)31-25(28(33)35-2)17-37-27(31)19-10-4-3-5-11-19)30-29(34)36-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,18,24-25,27H,16-17H2,1-2H3,(H,30,34)/t18-,25-,27?/m0/s1
• InChIKey: GSMBGHIXCKSHGB-YZAZIPGMSA-N
• XLogP: 4.73
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?

The IUPAC name of methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 12967894) is methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

What is the SMILES notation for methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?

The canonical SMILES for methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?

The InChIKey is GSMBGHIXCKSHGB-YZAZIPGMSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-18(26(32)31-25(28(33)35-2)17-37-27(31)19-10-4-3-5-11-19)30-29(34)36-16-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,18,24-25,27H,16-17H2,1-2H3,(H,30,34)/t18-,25-,27?/m0/s1.

What are the key properties of methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?

methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 12967894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).