(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C25H31N3O7S2 — CID 11455617

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 11455617) has the molecular formula C25H31N3O7S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 11455617
• Molecular Formula: C25H31N3O7S2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.16
• IUPAC Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2[C@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)CSC2(C)C)cc1
• InChI: InChI=1S/C25H31N3O7S2/c1-16-6-12-19(13-7-16)37(33,34)28-21(15-36-25(28,2)3)22(29)26-20(23(30)31)14-17-8-10-18(11-9-17)35-24(32)27(4)5/h6-13,20-21H,14-15H2,1-5H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1
• InChIKey: SOGJMLKZOHYQDB-SFTDATJTSA-N
• XLogP: 2.71
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 11455617) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)CSC2(C)C)cc1.

What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is SOGJMLKZOHYQDB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H31N3O7S2/c1-16-6-12-19(13-7-16)37(33,34)28-21(15-36-25(28,2)3)22(29)26-20(23(30)31)14-17-8-10-18(11-9-17)35-24(32)27(4)5/h6-13,20-21H,14-15H2,1-5H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1.

What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 549.67 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11455617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).