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

C21H29NO4 — CID 143644599

IUPAC(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
SMILESCC.Cc1cc(Oc2c(C)cc(C[C@@H](N)C(=O)O)cc2C)cc(C)c1O
InChIInChI=1S/C19H23NO4.C2H6/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;1-2/h5-8,16,21H,9,20H2,1-4H3,(H,22,23);1-2H3/t16-;/m1./s1
InChIKeySUMLVKMRIJYRPO-PKLMIRHRSA-N
MW359.47 g/mol
LogP4.40
Rot. Bonds5

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

(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane (PubChem CID 143644599) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
PubChem CID143644599
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
SMILESCC.Cc1cc(Oc2c(C)cc(C[C@@H](N)C(=O)O)cc2C)cc(C)c1O
InChIInChI=1S/C19H23NO4.C2H6/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;1-2/h5-8,16,21H,9,20H2,1-4H3,(H,22,23);1-2H3/t16-;/m1./s1
InChIKeySUMLVKMRIJYRPO-PKLMIRHRSA-N
XLogP4.40
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
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 (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The IUPAC name of (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane (CID 143644599) is (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane.
What is the SMILES notation for (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The canonical SMILES for (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane is CC.Cc1cc(Oc2c(C)cc(C[C@@H](N)C(=O)O)cc2C)cc(C)c1O.
What is the InChIKey of (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The InChIKey is SUMLVKMRIJYRPO-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H23NO4.C2H6/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;1-2/h5-8,16,21H,9,20H2,1-4H3,(H,22,23);1-2H3/t16-;/m1./s1.
What are the key properties of (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane has a molecular weight of 359.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane is sourced from PubChem (CID 143644599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).