2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid

C14H19NO4 — CID 112509512

IUPAC2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid
SMILESCc1ccc(OCC(C)C(=O)NCC(=O)O)cc1C
InChIInChI=1S/C14H19NO4/c1-9-4-5-12(6-10(9)2)19-8-11(3)14(18)15-7-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyITJBLKYXNAQCAD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.52
Rot. Bonds6

About 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid

2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid (PubChem CID 112509512) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid
PubChem CID112509512
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid
SMILESCc1ccc(OCC(C)C(=O)NCC(=O)O)cc1C
InChIInChI=1S/C14H19NO4/c1-9-4-5-12(6-10(9)2)19-8-11(3)14(18)15-7-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyITJBLKYXNAQCAD-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3,4-dimethylphenoxy)-2-methylpropanoate
CID 115002230
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-2,2-dimethylpropanamide
CID 100760780
2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9170871
2-methyl-N-[2-(methylamino)-2-oxoethyl]-3-[4-(4-methylbenzoyl)phenoxy]propanamide
CID 144556761
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
N-[2-(3,4-dimethylphenoxy)ethyl]-2-phenoxypropanamide
CID 133210994
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
N-[2-(3,4-dimethylphenoxy)ethyl]-2-ethylbutanamide
CID 113101021
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682442
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
N-[1-(3,4-dimethylphenoxy)propan-2-yl]methanesulfonamide
CID 56920264

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid (CID 112509512) is 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid is Cc1ccc(OCC(C)C(=O)NCC(=O)O)cc1C.
What is the InChIKey of 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid?
The InChIKey is ITJBLKYXNAQCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-4-5-12(6-10(9)2)19-8-11(3)14(18)15-7-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid?
2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethylphenoxy)-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 112509512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).