2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid

C18H21NO4 — CID 21183259

IUPAC2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid
SMILESCC(C)c1cc(Oc2ccc(O)cc2)ccc1CC(N)C(=O)O
InChIInChI=1S/C18H21NO4/c1-11(2)16-10-15(23-14-7-4-13(20)5-8-14)6-3-12(16)9-17(19)18(21)22/h3-8,10-11,17,20H,9,19H2,1-2H3,(H,21,22)
InChIKeyJJIKFAUCRHMIOD-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.26
Rot. Bonds6

About 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid

2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid (PubChem CID 21183259) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid
PubChem CID21183259
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid
SMILESCC(C)c1cc(Oc2ccc(O)cc2)ccc1CC(N)C(=O)O
InChIInChI=1S/C18H21NO4/c1-11(2)16-10-15(23-14-7-4-13(20)5-8-14)6-3-12(16)9-17(19)18(21)22/h3-8,10-11,17,20H,9,19H2,1-2H3,(H,21,22)
InChIKeyJJIKFAUCRHMIOD-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid (CID 21183259) is 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid is CC(C)c1cc(Oc2ccc(O)cc2)ccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid?
The InChIKey is JJIKFAUCRHMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(2)16-10-15(23-14-7-4-13(20)5-8-14)6-3-12(16)9-17(19)18(21)22/h3-8,10-11,17,20H,9,19H2,1-2H3,(H,21,22).
What are the key properties of 2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid?
2-amino-3-[4-(4-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.26, 6 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-hydroxyphenoxy)-2-propan-2-ylphenyl]propanoic acid is sourced from PubChem (CID 21183259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).