5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid

C16H23NO4 — CID 104682442

IUPAC5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
SMILESCc1ccc(OCC(=O)NCCCC(C)C(=O)O)cc1C
InChIInChI=1S/C16H23NO4/c1-11-6-7-14(9-13(11)3)21-10-15(18)17-8-4-5-12(2)16(19)20/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDFQCJQSOERGTFR-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.30
Rot. Bonds8

About 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid

5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid (PubChem CID 104682442) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
PubChem CID104682442
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
SMILESCc1ccc(OCC(=O)NCCCC(C)C(=O)O)cc1C
InChIInChI=1S/C16H23NO4/c1-11-6-7-14(9-13(11)3)21-10-15(18)17-8-4-5-12(2)16(19)20/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDFQCJQSOERGTFR-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.30
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

2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682556
2-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]pentanoic acid
CID 65219294
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682587
phenyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572636
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylacetamide
CID 17404287

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid (CID 104682442) is 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid is Cc1ccc(OCC(=O)NCCCC(C)C(=O)O)cc1C.
What is the InChIKey of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is DFQCJQSOERGTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-6-7-14(9-13(11)3)21-10-15(18)17-8-4-5-12(2)16(19)20/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid?
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).