(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide

C25H27N3O2 — CID 91363644

IUPAC(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C25H27N3O2/c26-22(16-18-6-9-20(29)10-7-18)25(30)28-24-12-13-27-23-11-8-19(15-21(23)24)14-17-4-2-1-3-5-17/h1-11,15,22,24,27,29H,12-14,16,26H2,(H,28,30)/t22-,24?/m0/s1
InChIKeyJYSDWTGBNCJXTN-OWJIYDKWSA-N
MW401.51 g/mol
LogP3.53
Rot. Bonds6

About (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 91363644) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide
PubChem CID91363644
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C25H27N3O2/c26-22(16-18-6-9-20(29)10-7-18)25(30)28-24-12-13-27-23-11-8-19(15-21(23)24)14-17-4-2-1-3-5-17/h1-11,15,22,24,27,29H,12-14,16,26H2,(H,28,30)/t22-,24?/m0/s1
InChIKeyJYSDWTGBNCJXTN-OWJIYDKWSA-N
XLogP3.53
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 134345143
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 134345461
(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338725
(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
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345256
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155532589
2-amino-N-[6-[(5-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345245
(2S)-2-amino-N-(2-oxopiperidin-3-yl)-3-phenylpropanamide
CID 78986436
ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
CID 134345130
2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 43704102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide (CID 91363644) is (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is JYSDWTGBNCJXTN-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H27N3O2/c26-22(16-18-6-9-20(29)10-7-18)25(30)28-24-12-13-27-23-11-8-19(15-21(23)24)14-17-4-2-1-3-5-17/h1-11,15,22,24,27,29H,12-14,16,26H2,(H,28,30)/t22-,24?/m0/s1.
What are the key properties of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 401.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 91363644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).