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

C14H14F3NO5S — CID 44516254

IUPACmethyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1O)NC(C)=O
InChIInChI=1S/C14H14F3NO5S/c1-7(19)18-10(12(21)23-2)6-24-13(22)9-4-3-8(5-11(9)20)14(15,16)17/h3-5,10,20H,6H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyIIHPBYAUVZHTAC-JTQLQIEISA-N
MW365.33 g/mol
LogP1.96
Rot. Bonds5

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

methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate (PubChem CID 44516254) has the molecular formula C14H14F3NO5S and a molecular weight of 365.33 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
PubChem CID44516254
Molecular FormulaC14H14F3NO5S
Molecular Weight365.33 g/mol
Exact Mass365.05
IUPAC Namemethyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1O)NC(C)=O
InChIInChI=1S/C14H14F3NO5S/c1-7(19)18-10(12(21)23-2)6-24-13(22)9-4-3-8(5-11(9)20)14(15,16)17/h3-5,10,20H,6H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyIIHPBYAUVZHTAC-JTQLQIEISA-N
XLogP1.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate
CID 161295712
methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate
CID 531428
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84696388
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate (CID 44516254) is methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate is COC(=O)[C@H](CSC(=O)c1ccc(C(F)(F)F)cc1O)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
The InChIKey is IIHPBYAUVZHTAC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F3NO5S/c1-7(19)18-10(12(21)23-2)6-24-13(22)9-4-3-8(5-11(9)20)14(15,16)17/h3-5,10,20H,6H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate has a molecular weight of 365.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate is sourced from PubChem (CID 44516254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).