methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate

C26H27NO6 — CID 57182891

IUPACmethyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1Cc1ccccc1)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H27NO6/c1-31-22-10-7-11-23(32-2)24(22)25(29)27-21(26(30)33-3)16-18-12-13-20(28)15-19(18)14-17-8-5-4-6-9-17/h4-13,15,21,28H,14,16H2,1-3H3,(H,27,29)/t21-/m0/s1
InChIKeyHKDWVSQREAPPIY-NRFANRHFSA-N
MW449.50 g/mol
LogP3.51
Rot. Bonds9

About methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate

methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate (PubChem CID 57182891) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
PubChem CID57182891
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namemethyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1Cc1ccccc1)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H27NO6/c1-31-22-10-7-11-23(32-2)24(22)25(29)27-21(26(30)33-3)16-18-12-13-20(28)15-19(18)14-17-8-5-4-6-9-17/h4-13,15,21,28H,14,16H2,1-3H3,(H,27,29)/t21-/m0/s1
InChIKeyHKDWVSQREAPPIY-NRFANRHFSA-N
XLogP3.51
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate
CID 57157888
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate
CID 74765178
ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57077994
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate
CID 71493158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate (CID 57182891) is methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1Cc1ccccc1)NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The InChIKey is HKDWVSQREAPPIY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27NO6/c1-31-22-10-7-11-23(32-2)24(22)25(29)27-21(26(30)33-3)16-18-12-13-20(28)15-19(18)14-17-8-5-4-6-9-17/h4-13,15,21,28H,14,16H2,1-3H3,(H,27,29)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate has a molecular weight of 449.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 57182891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).