2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid

C12H13Cl2NO3 — CID 43171114

IUPAC2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18)11(16)5-3-8-2-4-9(13)6-10(8)14/h2,4,6H,3,5,7H2,1H3,(H,17,18)
InChIKeyRPKOFDVZBFHJNC-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.47
Rot. Bonds5

About 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid

2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid (PubChem CID 43171114) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid
PubChem CID43171114
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18)11(16)5-3-8-2-4-9(13)6-10(8)14/h2,4,6H,3,5,7H2,1H3,(H,17,18)
InChIKeyRPKOFDVZBFHJNC-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid (CID 43171114) is 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid?
The InChIKey is RPKOFDVZBFHJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18)11(16)5-3-8-2-4-9(13)6-10(8)14/h2,4,6H,3,5,7H2,1H3,(H,17,18).
What are the key properties of 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid?
2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid has a molecular weight of 290.15 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)propanoyl-methylamino]acetic acid is sourced from PubChem (CID 43171114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).