2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid

C14H19NO4 — CID 62678206

IUPAC2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
SMILESCCC(C)(C)C(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(18)15-10-6-5-7-11(8-10)19-9-12(16)17/h5-8H,4,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWWOCBUPAPPCCIJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.52
Rot. Bonds6

About 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid

2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid (PubChem CID 62678206) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
PubChem CID62678206
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
SMILESCCC(C)(C)C(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(18)15-10-6-5-7-11(8-10)19-9-12(16)17/h5-8H,4,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWWOCBUPAPPCCIJ-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-2,2-dimethylbutanamide
CID 76953556
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
N-[3-(2-amino-2-oxoethoxy)phenyl]-2,2-dimethylpropanamide
CID 38160075
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
2-[3-[[3-(ethylamino)-2-methylpropanoyl]amino]phenoxy]acetic acid
CID 63771678

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid (CID 62678206) is 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid is CCC(C)(C)C(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid?
The InChIKey is WWOCBUPAPPCCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-14(2,3)13(18)15-10-6-5-7-11(8-10)19-9-12(16)17/h5-8H,4,9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid?
2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid is sourced from PubChem (CID 62678206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).