methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate

C16H16F3NO6S — CID 44516257

IUPACmethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)NC(C)=O
InChIInChI=1S/C16H16F3NO6S/c1-8(21)20-12(14(23)25-3)7-27-15(24)11-5-4-10(16(17,18)19)6-13(11)26-9(2)22/h4-6,12H,7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyYOWMHTWLTWILFF-LBPRGKRZSA-N
MW407.37 g/mol
LogP2.18
Rot. Bonds6

About methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate (PubChem CID 44516257) has the molecular formula C16H16F3NO6S and a molecular weight of 407.37 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
PubChem CID44516257
Molecular FormulaC16H16F3NO6S
Molecular Weight407.37 g/mol
Exact Mass407.07
IUPAC Namemethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)NC(C)=O
InChIInChI=1S/C16H16F3NO6S/c1-8(21)20-12(14(23)25-3)7-27-15(24)11-5-4-10(16(17,18)19)6-13(11)26-9(2)22/h4-6,12H,7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyYOWMHTWLTWILFF-LBPRGKRZSA-N
XLogP2.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate (CID 44516257) is methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate is COC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The InChIKey is YOWMHTWLTWILFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3NO6S/c1-8(21)20-12(14(23)25-3)7-27-15(24)11-5-4-10(16(17,18)19)6-13(11)26-9(2)22/h4-6,12H,7H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate has a molecular weight of 407.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate is sourced from PubChem (CID 44516257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).