2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid

C18H21NO4 — CID 123414444

IUPAC2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
SMILESCCc1cc(CC(N)C(=O)O)cc(C)c1Oc1ccc(O)cc1
InChIInChI=1S/C18H21NO4/c1-3-13-9-12(10-16(19)18(21)22)8-11(2)17(13)23-15-6-4-14(20)5-7-15/h4-9,16,20H,3,10,19H2,1-2H3,(H,21,22)
InChIKeyUGSQTMQQQCXMAA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.01
Rot. Bonds6

About 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid

2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid (PubChem CID 123414444) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
PubChem CID123414444
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
SMILESCCc1cc(CC(N)C(=O)O)cc(C)c1Oc1ccc(O)cc1
InChIInChI=1S/C18H21NO4/c1-3-13-9-12(10-16(19)18(21)22)8-11(2)17(13)23-15-6-4-14(20)5-7-15/h4-9,16,20H,3,10,19H2,1-2H3,(H,21,22)
InChIKeyUGSQTMQQQCXMAA-UHFFFAOYSA-N
XLogP3.01
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea
CID 123180543
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
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
CID 68585692
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
N-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 123375714
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569
2-amino-3-(5-ethyl-2,3-dimethylphenyl)propanoic acid
CID 117316222
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid (CID 123414444) is 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid is CCc1cc(CC(N)C(=O)O)cc(C)c1Oc1ccc(O)cc1.
What is the InChIKey of 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid?
The InChIKey is UGSQTMQQQCXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-13-9-12(10-16(19)18(21)22)8-11(2)17(13)23-15-6-4-14(20)5-7-15/h4-9,16,20H,3,10,19H2,1-2H3,(H,21,22).
What are the key properties of 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid?
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid is sourced from PubChem (CID 123414444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).