(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C27H32N2O3 — CID 155523094

IUPAC(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C27H32N2O3/c1-4-32-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-29-27(31)25(28)16-24-18(2)12-23(30)13-19(24)3/h5-13,15,25,30H,4,14,16-17,28H2,1-3H3,(H,29,31)/t25-/m0/s1
InChIKeyJFGYOUFIVHGSCX-VWLOTQADSA-N
MW432.56 g/mol
LogP4.18
Rot. Bonds9

About (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 155523094) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID155523094
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C27H32N2O3/c1-4-32-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-29-27(31)25(28)16-24-18(2)12-23(30)13-19(24)3/h5-13,15,25,30H,4,14,16-17,28H2,1-3H3,(H,29,31)/t25-/m0/s1
InChIKeyJFGYOUFIVHGSCX-VWLOTQADSA-N
XLogP4.18
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.18
H-Bond Donors ≤ 53
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-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527807
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 119286568
(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-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
(2S)-N-[2-[acetamido(3-phenylpropanoyl)amino]-2-methylpropyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 22849406
(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345137
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 155523094) is (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.
What is the InChIKey of (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is JFGYOUFIVHGSCX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-32-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-29-27(31)25(28)16-24-18(2)12-23(30)13-19(24)3/h5-13,15,25,30H,4,14,16-17,28H2,1-3H3,(H,29,31)/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 432.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 155523094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).