[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C22H24Cl2F3N3O6S — CID 139680431

About [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 139680431) has the molecular formula C22H24Cl2F3N3O6S and a molecular weight of 586.42 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
• PubChem CID: 139680431
• Molecular Formula: C22H24Cl2F3N3O6S
• Molecular Weight: 586.42 g/mol
• Exact Mass: 585.07
• IUPAC Name: [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
• SMILES: CC(C)[C@H](N)C(=O)O[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C22H23ClF3N3O6S.ClH/c1-10(2)17(27)19(31)35-14-7-16(29-8-13(22(24,25)26)18(30)28-21(29)32)34-15(14)9-33-20(36)11-3-5-12(23)6-4-11;/h3-6,8,10,14-17H,7,9,27H2,1-2H3,(H,28,30,32);1H/t14-,15+,16+,17-;/m0./s1
• InChIKey: PUHUPXKGOILDNZ-IZGDKEGKSA-N
• XLogP: 3.21
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?

The IUPAC name of [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 139680431) is [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

What is the SMILES notation for [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?

The canonical SMILES for [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)O[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1ccc(Cl)cc1.Cl.

What is the InChIKey of [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?

The InChIKey is PUHUPXKGOILDNZ-IZGDKEGKSA-N. The full InChI is InChI=1S/C22H23ClF3N3O6S.ClH/c1-10(2)17(27)19(31)35-14-7-16(29-8-13(22(24,25)26)18(30)28-21(29)32)34-15(14)9-33-20(36)11-3-5-12(23)6-4-11;/h3-6,8,10,14-17H,7,9,27H2,1-2H3,(H,28,30,32);1H/t14-,15+,16+,17-;/m0./s1.

What are the key properties of [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?

[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 586.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 139680431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).