methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C12H12F3NO4 — CID 11323754

IUPACmethyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H12F3NO4/c1-20-10(18)8(16-11(19)12(13,14)15)9(17)7-5-3-2-4-6-7/h2-6,8-9,17H,1H3,(H,16,19)/t8-,9-/m0/s1
InChIKeyKLQVEUCCQVABQB-IUCAKERBSA-N
MW291.23 g/mol
LogP0.94
Rot. Bonds4

About methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 11323754) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID11323754
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H12F3NO4/c1-20-10(18)8(16-11(19)12(13,14)15)9(17)7-5-3-2-4-6-7/h2-6,8-9,17H,1H3,(H,16,19)/t8-,9-/m0/s1
InChIKeyKLQVEUCCQVABQB-IUCAKERBSA-N
XLogP0.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 177484692
methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate
CID 11748120
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 69139262
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
CID 172811542
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate
CID 11785467
methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
CID 135065759

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 11323754) is methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is KLQVEUCCQVABQB-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-20-10(18)8(16-11(19)12(13,14)15)9(17)7-5-3-2-4-6-7/h2-6,8-9,17H,1H3,(H,16,19)/t8-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 291.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 11323754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).