3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid

C20H25NO4 — CID 138567846

IUPAC3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
SMILESCNC(Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1)C(=O)O
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(21-5)20(23)24/h6-9,17,21-22H,10H2,1-5H3,(H,23,24)
InChIKeyDNMYDCHKRCFTNV-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.63
Rot. Bonds6

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

3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid (PubChem CID 138567846) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
PubChem CID138567846
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
SMILESCNC(Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1)C(=O)O
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(21-5)20(23)24/h6-9,17,21-22H,10H2,1-5H3,(H,23,24)
InChIKeyDNMYDCHKRCFTNV-UHFFFAOYSA-N
XLogP3.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
CID 177339285
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid (CID 138567846) is 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid is CNC(Cc1cc(C)c(Oc2cc(C)c(O)c(C)c2)c(C)c1)C(=O)O.
What is the InChIKey of 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid?
The InChIKey is DNMYDCHKRCFTNV-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(21-5)20(23)24/h6-9,17,21-22H,10H2,1-5H3,(H,23,24).
What are the key properties of 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid?
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 138567846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).