methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate

C20H24O5 — CID 170645609

IUPACmethyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(-c2c(OC)cc(CO)cc2OC)cc1
InChIInChI=1S/C20H24O5/c1-13(20(22)25-4)9-14-5-7-16(8-6-14)19-17(23-2)10-15(12-21)11-18(19)24-3/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-/m0/s1
InChIKeyZZHJZHVLBBMOGX-ZDUSSCGKSA-N
MW344.41 g/mol
LogP3.21
Rot. Bonds7

About methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate

methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate (PubChem CID 170645609) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
PubChem CID170645609
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namemethyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(-c2c(OC)cc(CO)cc2OC)cc1
InChIInChI=1S/C20H24O5/c1-13(20(22)25-4)9-14-5-7-16(8-6-14)19-17(23-2)10-15(12-21)11-18(19)24-3/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-/m0/s1
InChIKeyZZHJZHVLBBMOGX-ZDUSSCGKSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
CID 21024464
4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenol
CID 22669970
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-3-[4-[2,6-dimethoxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170645552
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
ethyl (2S)-2-amino-3-[4-(4-hydroxy-2,6-dimethoxyphenyl)phenyl]propanoate
CID 142664722

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate (CID 170645609) is methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1ccc(-c2c(OC)cc(CO)cc2OC)cc1.
What is the InChIKey of methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate?
The InChIKey is ZZHJZHVLBBMOGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(20(22)25-4)9-14-5-7-16(8-6-14)19-17(23-2)10-15(12-21)11-18(19)24-3/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate?
methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate has a molecular weight of 344.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 170645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).