[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate

C19H19F3N2O3 — CID 174760145

IUPAC[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate
SMILESNC(Cc1ccccc1)C(OC(=O)C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)18(26)27-16(15(23)11-13-7-3-1-4-8-13)17(25)24-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,23H2,(H,24,25)
InChIKeyWZZSUCDMXIYJTM-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.35
Rot. Bonds7

About [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate

[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 174760145) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate
PubChem CID174760145
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate
SMILESNC(Cc1ccccc1)C(OC(=O)C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)18(26)27-16(15(23)11-13-7-3-1-4-8-13)17(25)24-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,23H2,(H,24,25)
InChIKeyWZZSUCDMXIYJTM-UHFFFAOYSA-N
XLogP2.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2R)-3-amino-N-benzyl-2-hydroxypentanamide;2,2,2-trifluoroacetic acid
CID 131737762
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
(2R,3R,4S)-4-amino-N-benzyl-2-(benzylamino)-3-hydroxy-5-phenylpentanamide
CID 10363807
methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
CID 11122420
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802
diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate
CID 177460264
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate (CID 174760145) is [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate is NC(Cc1ccccc1)C(OC(=O)C(F)(F)F)C(=O)NCc1ccccc1.
What is the InChIKey of [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is WZZSUCDMXIYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)18(26)27-16(15(23)11-13-7-3-1-4-8-13)17(25)24-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,23H2,(H,24,25).
What are the key properties of [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 380.37 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174760145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).