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

C15H16F3NO5 — CID 11067996

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)OC(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO5/c1-9(24-14(22)15(16,17)18)12(20)19-11(13(21)23-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyDNIVGHJJCDLUHN-ONGXEEELSA-N
MW347.29 g/mol
LogP1.38
Rot. Bonds6

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

methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate (PubChem CID 11067996) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
PubChem CID11067996
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)OC(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO5/c1-9(24-14(22)15(16,17)18)12(20)19-11(13(21)23-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyDNIVGHJJCDLUHN-ONGXEEELSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
CID 11122420
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
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-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
CID 88626910
CID 88626910
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
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 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate (CID 11067996) is methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)OC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate?
The InChIKey is DNIVGHJJCDLUHN-ONGXEEELSA-N. The full InChI is InChI=1S/C15H16F3NO5/c1-9(24-14(22)15(16,17)18)12(20)19-11(13(21)23-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,20)/t9-,11-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate has a molecular weight of 347.29 g/mol, XLogP of 1.38, 6 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-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate is sourced from PubChem (CID 11067996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).