2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid

C12H13Cl2NO4 — CID 62626399

IUPAC2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-7(12(17)18)15(2)11(16)6-19-10-5-8(13)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyWTAHFIXADHRXHS-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.30
Rot. Bonds5

About 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid

2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid (PubChem CID 62626399) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
PubChem CID62626399
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-7(12(17)18)15(2)11(16)6-19-10-5-8(13)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyWTAHFIXADHRXHS-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid
CID 55097258
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
2-(2,5-dichlorophenoxy)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 112774399
N-(1-aminopropan-2-yl)-2-(2,4-dichlorophenoxy)-N-methylacetamide;hydrochloride
CID 119581253
2-[methyl-[2-(4-methylphenoxy)acetyl]amino]propanoic acid
CID 62626374
2-(2,5-dichlorophenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60703186
2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63366702
4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
CID 82091057
2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856930
2-(2,5-dichlorophenoxy)-N-(2-hydroxypropyl)acetamide
CID 43394146
2-(2,5-dichlorophenoxy)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 84601511

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid (CID 62626399) is 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid?
The InChIKey is WTAHFIXADHRXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-7(12(17)18)15(2)11(16)6-19-10-5-8(13)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid?
2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid has a molecular weight of 306.14 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 62626399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).