2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane

C27H47NO4 — CID 143507424

IUPAC2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
SMILESCC.CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(N)C(=O)O)cc2C)cc(C)c1O
InChIInChI=1S/C19H23NO4.4C2H6/c1-10-7-15(8-11(2)17(10)21)24-18-12(3)5-14(6-13(18)4)9-16(20)19(22)23;4*1-2/h5-8,16,21H,9,20H2,1-4H3,(H,22,23);4*1-2H3
InChIKeyUQGWDBQMPQYSIZ-UHFFFAOYSA-N
MW449.68 g/mol
LogP7.48
Rot. Bonds5

About 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane

2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane (PubChem CID 143507424) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
PubChem CID143507424
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Name2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
SMILESCC.CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(N)C(=O)O)cc2C)cc(C)c1O
InChIInChI=1S/C19H23NO4.4C2H6/c1-10-7-15(8-11(2)17(10)21)24-18-12(3)5-14(6-13(18)4)9-16(20)19(22)23;4*1-2/h5-8,16,21H,9,20H2,1-4H3,(H,22,23);4*1-2H3
InChIKeyUQGWDBQMPQYSIZ-UHFFFAOYSA-N
XLogP7.48
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane with MolForge

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Related Compounds

(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-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 163668400

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The IUPAC name of 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane (CID 143507424) is 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The canonical SMILES for 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane is CC.CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(N)C(=O)O)cc2C)cc(C)c1O.
What is the InChIKey of 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The InChIKey is UQGWDBQMPQYSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4.4C2H6/c1-10-7-15(8-11(2)17(10)21)24-18-12(3)5-14(6-13(18)4)9-16(20)19(22)23;4*1-2/h5-8,16,21H,9,20H2,1-4H3,(H,22,23);4*1-2H3.
What are the key properties of 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane has a molecular weight of 449.68 g/mol, XLogP of 7.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane is sourced from PubChem (CID 143507424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).