4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C16H17F3N2O6 — CID 3531744

IUPAC4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O6/c1-27-14(25)11(7-9-5-3-2-4-6-9)20-13(24)10(8-12(22)23)21-15(26)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,20,24)(H,21,26)(H,22,23)
InChIKeyCSFFTSRVLXCIIG-UHFFFAOYSA-N
MW390.31 g/mol
LogP0.41
Rot. Bonds8

About 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 3531744) has the molecular formula C16H17F3N2O6 and a molecular weight of 390.31 g/mol. Its IUPAC name is 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID3531744
Molecular FormulaC16H17F3N2O6
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Name4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O6/c1-27-14(25)11(7-9-5-3-2-4-6-9)20-13(24)10(8-12(22)23)21-15(26)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,20,24)(H,21,26)(H,22,23)
InChIKeyCSFFTSRVLXCIIG-UHFFFAOYSA-N
XLogP0.41
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 14151466
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 102060954
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
CID 88626910
CID 88626910
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 3531744) is 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is CSFFTSRVLXCIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O6/c1-27-14(25)11(7-9-5-3-2-4-6-9)20-13(24)10(8-12(22)23)21-15(26)16(17,18)19/h2-6,10-11H,7-8H2,1H3,(H,20,24)(H,21,26)(H,22,23).
What are the key properties of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 390.31 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 3531744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).