propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

C27H34ClN3O7S2 — CID 22901078

About propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (PubChem CID 22901078) has the molecular formula C27H34ClN3O7S2 and a molecular weight of 612.17 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
• PubChem CID: 22901078
• Molecular Formula: C27H34ClN3O7S2
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.15
• IUPAC Name: propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
• SMILES: CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)N(C(=O)[C@H]1NC(C)(C)CS1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H34ClN3O7S2/c1-17(2)37-25(33)22(15-18-7-11-20(12-8-18)38-26(34)30(5)6)31(24(32)23-29-27(3,4)16-39-23)40(35,36)21-13-9-19(28)10-14-21/h7-14,17,22-23,29H,15-16H2,1-6H3/t22-,23-/m0/s1
• InChIKey: MYTNJGZEVOCRJQ-GOTSBHOMSA-N
• XLogP: 3.92
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (CID 22901078) is propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)N(C(=O)[C@H]1NC(C)(C)CS1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

The InChIKey is MYTNJGZEVOCRJQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H34ClN3O7S2/c1-17(2)37-25(33)22(15-18-7-11-20(12-8-18)38-26(34)30(5)6)31(24(32)23-29-27(3,4)16-39-23)40(35,36)21-13-9-19(28)10-14-21/h7-14,17,22-23,29H,15-16H2,1-6H3/t22-,23-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?

propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate has a molecular weight of 612.17 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is sourced from PubChem (CID 22901078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).