methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate

C20H25NO4 — CID 144595583

IUPACmethyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1
InChIInChI=1S/C20H25NO4/c1-11-8-16(9-12(2)18(11)22)25-19-13(3)6-15(7-14(19)4)10-17(21)20(23)24-5/h6-9,17,22H,10,21H2,1-5H3
InChIKeyZQZUEJJOTYMUNC-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate

methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate (PubChem CID 144595583) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
PubChem CID144595583
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1
InChIInChI=1S/C20H25NO4/c1-11-8-16(9-12(2)18(11)22)25-19-13(3)6-15(7-14(19)4)10-17(21)20(23)24-5/h6-9,17,22H,10,21H2,1-5H3
InChIKeyZQZUEJJOTYMUNC-UHFFFAOYSA-N
XLogP3.46
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
CID 177339285
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 163668400
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
CID 170884303
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate (CID 144595583) is methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate is COC(=O)C(N)Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1.
What is the InChIKey of methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
The InChIKey is ZQZUEJJOTYMUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-11-8-16(9-12(2)18(11)22)25-19-13(3)6-15(7-14(19)4)10-17(21)20(23)24-5/h6-9,17,22H,10,21H2,1-5H3.
What are the key properties of methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate has a molecular weight of 343.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate is sourced from PubChem (CID 144595583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).