(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C25H26ClN5O4S — CID 130278364

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130278364) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• PubChem CID: 130278364
• Molecular Formula: C25H26ClN5O4S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• SMILES: CC(C)c1nc2ccc(Nc3nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
• InChI: InChI=1S/C25H26ClN5O4S/c1-13(2)21-28-19-10-9-18(11-20(19)36-21)27-23-29-24(34)31(15(4)14(3)22(32)33)25(35)30(23)12-16-5-7-17(26)8-6-16/h5-11,13-15H,12H2,1-4H3,(H,32,33)(H,27,29,34)/t14-,15+/m1/s1
• InChIKey: WFPBCAOBCJISEB-CABCVRRESA-N
• XLogP: 4.87
• TPSA: 119.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130278364) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is CC(C)c1nc2ccc(Nc3nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1.

What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The InChIKey is WFPBCAOBCJISEB-CABCVRRESA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-13(2)21-28-19-10-9-18(11-20(19)36-21)27-23-29-24(34)31(15(4)14(3)22(32)33)25(35)30(23)12-16-5-7-17(26)8-6-16/h5-11,13-15H,12H2,1-4H3,(H,32,33)(H,27,29,34)/t14-,15+/m1/s1.

What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 528.03 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130278364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).