(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C19H21F3N2O3 — CID 174941177

IUPAC(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O.C2HF3O2/c1-18-17(20)16(12-14-8-4-2-5-9-14)19-13-15-10-6-3-7-11-15;3-2(4,5)1(6)7/h2-11,16,19H,12-13H2,1H3,(H,18,20);(H,6,7)/t16-;/m0./s1
InChIKeyWLHRGTBCCKXISU-NTISSMGPSA-N
MW382.38 g/mol
LogP2.77
Rot. Bonds6

About (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 174941177) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID174941177
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O.C2HF3O2/c1-18-17(20)16(12-14-8-4-2-5-9-14)19-13-15-10-6-3-7-11-15;3-2(4,5)1(6)7/h2-11,16,19H,12-13H2,1H3,(H,18,20);(H,6,7)/t16-;/m0./s1
InChIKeyWLHRGTBCCKXISU-NTISSMGPSA-N
XLogP2.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-methoxyphenoxy)phenyl]methylamino]-N-methyl-3-phenylpropanamide
CID 166208983
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 174941177) is (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H](Cc1ccccc1)NCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WLHRGTBCCKXISU-NTISSMGPSA-N. The full InChI is InChI=1S/C17H20N2O.C2HF3O2/c1-18-17(20)16(12-14-8-4-2-5-9-14)19-13-15-10-6-3-7-11-15;3-2(4,5)1(6)7/h2-11,16,19H,12-13H2,1H3,(H,18,20);(H,6,7)/t16-;/m0./s1.
What are the key properties of (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 382.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).