methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C14H16F3NO6 — CID 177484692

IUPACmethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H16F3NO6/c1-22-8-4-7(5-9(6-8)23-2)11(19)10(12(20)24-3)18-13(21)14(15,16)17/h4-6,10-11,19H,1-3H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyMZQFUPCNJJVQAF-MNOVXSKESA-N
MW351.28 g/mol
LogP0.96
Rot. Bonds6

About methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 177484692) has the molecular formula C14H16F3NO6 and a molecular weight of 351.28 g/mol. Its IUPAC name is methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID177484692
Molecular FormulaC14H16F3NO6
Molecular Weight351.28 g/mol
Exact Mass351.09
IUPAC Namemethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H16F3NO6/c1-22-8-4-7(5-9(6-8)23-2)11(19)10(12(20)24-3)18-13(21)14(15,16)17/h4-6,10-11,19H,1-3H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyMZQFUPCNJJVQAF-MNOVXSKESA-N
XLogP0.96
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 177484692) is methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is MZQFUPCNJJVQAF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16F3NO6/c1-22-8-4-7(5-9(6-8)23-2)11(19)10(12(20)24-3)18-13(21)14(15,16)17/h4-6,10-11,19H,1-3H3,(H,18,21)/t10-,11+/m1/s1.
What are the key properties of methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 351.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 177484692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).