3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide

C27H34FN3O4S — CID 10229572

About 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide

3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide (PubChem CID 10229572) has the molecular formula C27H34FN3O4S and a molecular weight of 515.65 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 10229572
• Molecular Formula: C27H34FN3O4S
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.23
• IUPAC Name: 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
• SMILES: CCCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)CSC1(C)C
• InChI: InChI=1S/C27H34FN3O4S/c1-5-14-29-25(34)23-27(3,4)36-16-31(23)26(35)22(32)21(15-18-10-7-6-8-11-18)30-24(33)19-12-9-13-20(28)17(19)2/h6-13,21-23,32H,5,14-16H2,1-4H3,(H,29,34)(H,30,33)/t21-,22-,23?/m0/s1
• InChIKey: HBWWHPCZIXWYSF-OJSMNCEXSA-N
• XLogP: 3.04
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide (CID 10229572) is 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide is CCCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)CSC1(C)C.

What is the InChIKey of 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is HBWWHPCZIXWYSF-OJSMNCEXSA-N. The full InChI is InChI=1S/C27H34FN3O4S/c1-5-14-29-25(34)23-27(3,4)36-16-31(23)26(35)22(32)21(15-18-10-7-6-8-11-18)30-24(33)19-12-9-13-20(28)17(19)2/h6-13,21-23,32H,5,14-16H2,1-4H3,(H,29,34)(H,30,33)/t21-,22-,23?/m0/s1.

What are the key properties of 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide?

3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 515.65 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10229572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).