2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid

C15H21NO4 — CID 82043625

IUPAC2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid
SMILESCc1ccc(C)c(OCCCC(=O)NCC(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-10-6-7-11(2)15(12(10)3)20-8-4-5-13(17)16-9-14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWOFUVSNKIXYTIY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.97
Rot. Bonds7

About 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid

2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid (PubChem CID 82043625) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid
PubChem CID82043625
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid
SMILESCc1ccc(C)c(OCCCC(=O)NCC(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-10-6-7-11(2)15(12(10)3)20-8-4-5-13(17)16-9-14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWOFUVSNKIXYTIY-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108572936
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
N-(2-acetamidoethyl)-4-(2,6-dimethylphenoxy)butanamide
CID 108572937
N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
CID 108572761
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
CID 112511441
2-[4-(2-fluorophenoxy)butanoylamino]acetic acid
CID 110466152
2-(4-methylphenoxy)-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101131
2-[[2-[3-(4-methylphenoxy)propanoylamino]acetyl]amino]acetic acid
CID 43387562
4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974263
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
CID 82138794

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid?
The IUPAC name of 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid (CID 82043625) is 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid?
The canonical SMILES for 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid is Cc1ccc(C)c(OCCCC(=O)NCC(=O)O)c1C.
What is the InChIKey of 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid?
The InChIKey is WOFUVSNKIXYTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-6-7-11(2)15(12(10)3)20-8-4-5-13(17)16-9-14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid?
2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid is sourced from PubChem (CID 82043625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).