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

C28H36N4O7S2 — CID 11227241

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

(2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 11227241) has the molecular formula C28H36N4O7S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• PubChem CID: 11227241
• Molecular Formula: C28H36N4O7S2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.20
• IUPAC Name: (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2[C@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCN(C)CC4)cc3)C(=O)O)CSC2(C)C)cc1
• InChI: InChI=1S/C28H36N4O7S2/c1-19-5-11-22(12-6-19)41(37,38)32-24(18-40-28(32,2)3)25(33)29-23(26(34)35)17-20-7-9-21(10-8-20)39-27(36)31-15-13-30(4)14-16-31/h5-12,23-24H,13-18H2,1-4H3,(H,29,33)(H,34,35)/t23-,24-/m0/s1
• InChIKey: FXICCLFJYWHFNT-ZEQRLZLVSA-N
• XLogP: 2.40
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 11227241) is (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCN(C)CC4)cc3)C(=O)O)CSC2(C)C)cc1.

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

The InChIKey is FXICCLFJYWHFNT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N4O7S2/c1-19-5-11-22(12-6-19)41(37,38)32-24(18-40-28(32,2)3)25(33)29-23(26(34)35)17-20-7-9-21(10-8-20)39-27(36)31-15-13-30(4)14-16-31/h5-12,23-24H,13-18H2,1-4H3,(H,29,33)(H,34,35)/t23-,24-/m0/s1.

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

(2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 604.75 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 11227241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).