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

C20H18F3NO5 — CID 11122420

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F3NO5/c1-28-18(26)15(12-13-8-4-2-5-9-13)24-17(25)16(14-10-6-3-7-11-14)29-19(27)20(21,22)23/h2-11,15-16H,12H2,1H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyMHBQAIWUZOTKGA-HOTGVXAUSA-N
MW409.36 g/mol
LogP2.73
Rot. Bonds7

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

methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate (PubChem CID 11122420) has the molecular formula C20H18F3NO5 and a molecular weight of 409.36 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
PubChem CID11122420
Molecular FormulaC20H18F3NO5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F3NO5/c1-28-18(26)15(12-13-8-4-2-5-9-13)24-17(25)16(14-10-6-3-7-11-14)29-19(27)20(21,22)23/h2-11,15-16H,12H2,1H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyMHBQAIWUZOTKGA-HOTGVXAUSA-N
XLogP2.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
CID 88626910
CID 88626910
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate (CID 11122420) is methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate?
The InChIKey is MHBQAIWUZOTKGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H18F3NO5/c1-28-18(26)15(12-13-8-4-2-5-9-13)24-17(25)16(14-10-6-3-7-11-14)29-19(27)20(21,22)23/h2-11,15-16H,12H2,1H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate has a molecular weight of 409.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate is sourced from PubChem (CID 11122420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).