3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid

C15H21NO4 — CID 62676390

IUPAC3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCc1ccc(OCCC(=O)NCC(C)C(=O)O)cc1C
InChIInChI=1S/C15H21NO4/c1-10-4-5-13(8-11(10)2)20-7-6-14(17)16-9-12(3)15(18)19/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQGDSEKHRNHSANL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds7

About 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid

3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid (PubChem CID 62676390) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
PubChem CID62676390
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCc1ccc(OCCC(=O)NCC(C)C(=O)O)cc1C
InChIInChI=1S/C15H21NO4/c1-10-4-5-13(8-11(10)2)20-7-6-14(17)16-9-12(3)15(18)19/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQGDSEKHRNHSANL-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3,4-dimethylphenoxy)propanamide
CID 47082053
3-(3,4-dimethylphenoxy)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861596
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
3-(3,4-dimethylphenoxy)-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 94821099
3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
CID 119236840
3-(3,4-dimethylphenoxy)-N-(2-pyrimidin-2-ylethyl)propanamide
CID 138049489
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682442
3-(3,4-dimethylphenoxy)-N-[(1-hydroxycyclobutyl)methyl]propanamide
CID 111539418
3-(3,4-dimethylphenoxy)-N-[2-(1H-imidazol-2-yl)ethyl]propanamide
CID 115668421
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid (CID 62676390) is 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid is Cc1ccc(OCCC(=O)NCC(C)C(=O)O)cc1C.
What is the InChIKey of 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid?
The InChIKey is QGDSEKHRNHSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-4-5-13(8-11(10)2)20-7-6-14(17)16-9-12(3)15(18)19/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid?
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62676390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).