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

C17H18F3NO6S — CID 44516258

IUPACethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)NC(C)=O
InChIInChI=1S/C17H18F3NO6S/c1-4-26-15(24)13(21-9(2)22)8-28-16(25)12-6-5-11(17(18,19)20)7-14(12)27-10(3)23/h5-7,13H,4,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyYMGUWAZSFGRTOO-ZDUSSCGKSA-N
MW421.39 g/mol
LogP2.57
Rot. Bonds7

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

ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate (PubChem CID 44516258) has the molecular formula C17H18F3NO6S and a molecular weight of 421.39 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
PubChem CID44516258
Molecular FormulaC17H18F3NO6S
Molecular Weight421.39 g/mol
Exact Mass421.08
IUPAC Nameethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)NC(C)=O
InChIInChI=1S/C17H18F3NO6S/c1-4-26-15(24)13(21-9(2)22)8-28-16(25)12-6-5-11(17(18,19)20)7-14(12)27-10(3)23/h5-7,13H,4,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyYMGUWAZSFGRTOO-ZDUSSCGKSA-N
XLogP2.57
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.57
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 ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate (CID 44516258) is ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The InChIKey is YMGUWAZSFGRTOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18F3NO6S/c1-4-26-15(24)13(21-9(2)22)8-28-16(25)12-6-5-11(17(18,19)20)7-14(12)27-10(3)23/h5-7,13H,4,8H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate has a molecular weight of 421.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[2-acetyloxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate is sourced from PubChem (CID 44516258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).