N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide

C27H27NO5 — CID 159198545

IUPACN-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide
SMILESCOc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)Cc2ccc(C(=O)CO)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-33-23-13-9-20(10-14-23)15-24(28-27(32)17-19-5-3-2-4-6-19)25(30)16-21-7-11-22(12-8-21)26(31)18-29/h2-14,24,29H,15-18H2,1H3,(H,28,32)/t24-/m0/s1
InChIKeyKOZDDZWLLJOCLH-DEOSSOPVSA-N
MW445.52 g/mol
LogP2.95
Rot. Bonds11

About N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 159198545) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide
PubChem CID159198545
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC NameN-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide
SMILESCOc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)Cc2ccc(C(=O)CO)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-33-23-13-9-20(10-14-23)15-24(28-27(32)17-19-5-3-2-4-6-19)25(30)16-21-7-11-22(12-8-21)26(31)18-29/h2-14,24,29H,15-18H2,1H3,(H,28,32)/t24-/m0/s1
InChIKeyKOZDDZWLLJOCLH-DEOSSOPVSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide (CID 159198545) is N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide is COc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)Cc2ccc(C(=O)CO)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is KOZDDZWLLJOCLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27NO5/c1-33-23-13-9-20(10-14-23)15-24(28-27(32)17-19-5-3-2-4-6-19)25(30)16-21-7-11-22(12-8-21)26(31)18-29/h2-14,24,29H,15-18H2,1H3,(H,28,32)/t24-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 445.52 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(2-hydroxyacetyl)phenyl]-1-(4-methoxyphenyl)-3-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 159198545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).