(2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid

C21H26ClN3O5S2 — CID 89319876

About (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid

(2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid (PubChem CID 89319876) has the molecular formula C21H26ClN3O5S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid
• PubChem CID: 89319876
• Molecular Formula: C21H26ClN3O5S2
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.10
• IUPAC Name: (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid
• SMILES: Cc1nc(NC(=O)C[C@H](NC2CCCCC2)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C21H26ClN3O5S2/c1-12-19(13-8-9-15(22)17(10-13)32(2,29)30)31-21(23-12)25-18(26)11-16(20(27)28)24-14-6-4-3-5-7-14/h8-10,14,16,24H,3-7,11H2,1-2H3,(H,27,28)(H,23,25,26)/t16-/m0/s1
• InChIKey: BZJSPHRQEWIPQU-INIZCTEOSA-N
• XLogP: 3.88
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid (CID 89319876) is (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid is Cc1nc(NC(=O)C[C@H](NC2CCCCC2)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.

What is the InChIKey of (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid?

The InChIKey is BZJSPHRQEWIPQU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN3O5S2/c1-12-19(13-8-9-15(22)17(10-13)32(2,29)30)31-21(23-12)25-18(26)11-16(20(27)28)24-14-6-4-3-5-7-14/h8-10,14,16,24H,3-7,11H2,1-2H3,(H,27,28)(H,23,25,26)/t16-/m0/s1.

What are the key properties of (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid?

(2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid has a molecular weight of 500.04 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 89319876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).