2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid

C14H19NO4 — CID 119231825

IUPAC2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)6-13(16)15-12-5-4-11(7-10(12)3)19-8-14(17)18/h4-5,7,9H,6,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIEBCLRKUBYFGPB-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.44
Rot. Bonds6

About 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid

2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid (PubChem CID 119231825) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
PubChem CID119231825
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)6-13(16)15-12-5-4-11(7-10(12)3)19-8-14(17)18/h4-5,7,9H,6,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIEBCLRKUBYFGPB-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 119224806
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid
CID 120687346
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
CID 119231879
3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 62966092
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231676
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
2-[4-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-3-methylphenoxy]acetic acid
CID 120524790
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231412

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid (CID 119231825) is 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid?
The InChIKey is IEBCLRKUBYFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)6-13(16)15-12-5-4-11(7-10(12)3)19-8-14(17)18/h4-5,7,9H,6,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid?
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid is sourced from PubChem (CID 119231825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).