(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C27H29F3N2O4 — CID 155527807

IUPAC(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O2.C2HF3O2/c1-17-11-22(28)12-18(2)23(17)15-24(26)25(29)27-16-21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-12,14,24,28H,13,15-16,26H2,1-2H3,(H,27,29);(H,6,7)/t24-;/m0./s1
InChIKeyLPKOOUYKBOKXFZ-JIDHJSLPSA-N
MW502.53 g/mol
LogP4.42
Rot. Bonds7

About (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155527807) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155527807
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O2.C2HF3O2/c1-17-11-22(28)12-18(2)23(17)15-24(26)25(29)27-16-21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-12,14,24,28H,13,15-16,26H2,1-2H3,(H,27,29);(H,6,7)/t24-;/m0./s1
InChIKeyLPKOOUYKBOKXFZ-JIDHJSLPSA-N
XLogP4.42
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[5-benzyl-2-(propanoylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155563400
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155523094
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2S)-2-amino-N-[(4R)-1-benzoyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155524593
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 144507668
[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 57063701
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
(2S)-2-amino-N-[(2R,4R)-6-benzyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155527807) is (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LPKOOUYKBOKXFZ-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H28N2O2.C2HF3O2/c1-17-11-22(28)12-18(2)23(17)15-24(26)25(29)27-16-21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-12,14,24,28H,13,15-16,26H2,1-2H3,(H,27,29);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155527807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).