2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid

C13H17NO4 — CID 67408268

IUPAC2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccccc1CCC(N)=O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17)18-10-6-4-3-5-9(10)7-8-11(14)15/h3-6H,7-8H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyDTQHVMIGANXZRP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.35
Rot. Bonds6

About 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid

2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid (PubChem CID 67408268) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid
PubChem CID67408268
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccccc1CCC(N)=O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17)18-10-6-4-3-5-9(10)7-8-11(14)15/h3-6H,7-8H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyDTQHVMIGANXZRP-UHFFFAOYSA-N
XLogP1.35
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid
CID 175074587
2-methyl-2-(2-methylsulfonylphenoxy)propanoic acid
CID 66887294
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-(2-ethenylphenoxy)-2-methylpropanoic acid
CID 135013356
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204
4-(2-ethylphenoxy)butanamide
CID 82040636
(2-amino-2-oxoethyl) 3-(2-ethoxyphenyl)propanoate
CID 7523952
4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
CID 113438515
4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid (CID 67408268) is 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccccc1CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is DTQHVMIGANXZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,12(16)17)18-10-6-4-3-5-9(10)7-8-11(14)15/h3-6H,7-8H2,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid?
2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67408268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).