3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid

C15H23NO4 — CID 107709862

IUPAC3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(COc1ccc(CCO)cc1)C(=O)O
InChIInChI=1S/C15H23NO4/c1-11(2)16-15(3,14(18)19)10-20-13-6-4-12(5-7-13)8-9-17/h4-7,11,16-17H,8-10H2,1-3H3,(H,18,19)
InChIKeyIWIFZWKPEKCDAT-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.44
Rot. Bonds8

About 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid

3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 107709862) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid
PubChem CID107709862
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(COc1ccc(CCO)cc1)C(=O)O
InChIInChI=1S/C15H23NO4/c1-11(2)16-15(3,14(18)19)10-20-13-6-4-12(5-7-13)8-9-17/h4-7,11,16-17H,8-10H2,1-3H3,(H,18,19)
InChIKeyIWIFZWKPEKCDAT-UHFFFAOYSA-N
XLogP1.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Esmolol
CID 59768
Esmolol Hydrochloride
CID 104769
Metoprolol Acid
CID 62936
Metoprolol Acid Methyl Ester
CID 12941056
Esmolol acid
CID 133620
Methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate
CID 11722868
Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester
CID 157736
[4-(4-Benzyl-phenoxy)-butylamino]-acetic acid ethyl ester
CID 11002353
N-[2-(2-methylphenoxy)ethyl]-2-butanamine oxalate
CID 2936164
[4-(4-Benzyl-phenoxy)-butylamino]-acetic acid
CID 11001501
Methyl 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanoate
CID 13040894
Ethyl 2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]acetate
CID 15578602

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid (CID 107709862) is 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(COc1ccc(CCO)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is IWIFZWKPEKCDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(2)16-15(3,14(18)19)10-20-13-6-4-12(5-7-13)8-9-17/h4-7,11,16-17H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid?
3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 107709862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).