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

C24H33NO4 — CID 163668400

IUPACmethyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
SMILESCOC(=O)C(Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1)NC(C)(C)C
InChIInChI=1S/C24H33NO4/c1-14-11-19(12-15(2)21(14)26)29-22-16(3)9-18(10-17(22)4)13-20(23(27)28-8)25-24(5,6)7/h9-12,20,25-26H,13H2,1-8H3
InChIKeyJAKRFMHCHZJUSV-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.89
Rot. Bonds6

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

methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate (PubChem CID 163668400) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
PubChem CID163668400
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Namemethyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
SMILESCOC(=O)C(Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1)NC(C)(C)C
InChIInChI=1S/C24H33NO4/c1-14-11-19(12-15(2)21(14)26)29-22-16(3)9-18(10-17(22)4)13-20(23(27)28-8)25-24(5,6)7/h9-12,20,25-26H,13H2,1-8H3
InChIKeyJAKRFMHCHZJUSV-UHFFFAOYSA-N
XLogP4.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate with MolForge

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Related Compounds

methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
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
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
CID 175544277
methyl 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 167996387
methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 125409147
methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 102120746

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
The IUPAC name of methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate (CID 163668400) is methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate.
What is the SMILES notation for methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
The canonical SMILES for methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate is COC(=O)C(Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1)NC(C)(C)C.
What is the InChIKey of methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
The InChIKey is JAKRFMHCHZJUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-14-11-19(12-15(2)21(14)26)29-22-16(3)9-18(10-17(22)4)13-20(23(27)28-8)25-24(5,6)7/h9-12,20,25-26H,13H2,1-8H3.
What are the key properties of methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate?
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate has a molecular weight of 399.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate is sourced from PubChem (CID 163668400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).