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

C27H46NNaO4 — CID 177339285

IUPACsodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
SMILESCC.CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(N)C(=O)[O-])cc2C)cc(C)c1O.[Na+]
InChIInChI=1S/C19H23NO4.4C2H6.Na/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;/q;;;;;+1/p-1
InChIKeyUTIXOSQKYXCQCJ-UHFFFAOYSA-M
MW471.66 g/mol
LogP3.15
Rot. Bonds5

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

sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane (PubChem CID 177339285) has the molecular formula C27H46NNaO4 and a molecular weight of 471.66 g/mol. Its IUPAC name is sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane.

Molecular Properties

Compound Namesodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
PubChem CID177339285
Molecular FormulaC27H46NNaO4
Molecular Weight471.66 g/mol
Exact Mass471.33
IUPAC Namesodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
SMILESCC.CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(N)C(=O)[O-])cc2C)cc(C)c1O.[Na+]
InChIInChI=1S/C19H23NO4.4C2H6.Na/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;/q;;;;;+1/p-1
InChIKeyUTIXOSQKYXCQCJ-UHFFFAOYSA-M
XLogP3.15
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 53.15
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
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
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 163668400
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane?
The IUPAC name of sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane (CID 177339285) is sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane.
What is the SMILES notation for sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane?
The canonical SMILES for sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane is CC.CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(N)C(=O)[O-])cc2C)cc(C)c1O.[Na+].
What is the InChIKey of sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane?
The InChIKey is UTIXOSQKYXCQCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23NO4.4C2H6.Na/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;/q;;;;;+1/p-1.
What are the key properties of sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane?
sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane has a molecular weight of 471.66 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane is sourced from PubChem (CID 177339285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).