2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid

C15H21NO4 — CID 61022363

IUPAC2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCOc1cccc(C)c1C
InChIInChI=1S/C15H21NO4/c1-4-16(10-15(18)19)14(17)8-9-20-13-7-5-6-11(2)12(13)3/h5-7H,4,8-10H2,1-3H3,(H,18,19)
InChIKeySTTYNJDWMOIVEV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.01
Rot. Bonds7

About 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid

2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid (PubChem CID 61022363) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
PubChem CID61022363
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCOc1cccc(C)c1C
InChIInChI=1S/C15H21NO4/c1-4-16(10-15(18)19)14(17)8-9-20-13-7-5-6-11(2)12(13)3/h5-7H,4,8-10H2,1-3H3,(H,18,19)
InChIKeySTTYNJDWMOIVEV-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dimethylphenoxy)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771469
methyl 3-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]propanoate
CID 60521028
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
CID 61007178
2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
CID 63651815
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55717458
2-[butan-2-yl-[3-(2-methylphenoxy)propanoyl]amino]acetic acid
CID 60828723
2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
CID 61022486
ethyl 2-[ethyl-[3-(2-fluorophenoxy)propanoyl]amino]acetate
CID 61012668
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
CID 122012189
3-(2,3-dimethylphenoxy)-N-(2-methoxyethoxy)propanamide
CID 79675927

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid?
The IUPAC name of 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid (CID 61022363) is 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CCOc1cccc(C)c1C.
What is the InChIKey of 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid?
The InChIKey is STTYNJDWMOIVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-16(10-15(18)19)14(17)8-9-20-13-7-5-6-11(2)12(13)3/h5-7H,4,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid?
2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid is sourced from PubChem (CID 61022363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).