3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid

C13H16ClNO4 — CID 60988513

IUPAC3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-15(8-6-13(17)18)12(16)7-9-19-11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyDGYDFZOORMFTHP-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.04
Rot. Bonds7

About 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid

3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid (PubChem CID 60988513) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
PubChem CID60988513
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-15(8-6-13(17)18)12(16)7-9-19-11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyDGYDFZOORMFTHP-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914
2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
CID 63651815
N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200106
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964900
2-[3-(2-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817927
3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989868
2-chloro-N-[2-[2-(2-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 24551197
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949715
3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
CID 60826050
2-[3-(2-chlorophenoxy)propanoyl-cyclopropylamino]acetic acid
CID 60826398

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid (CID 60988513) is 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCOc1ccccc1Cl.
What is the InChIKey of 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
The InChIKey is DGYDFZOORMFTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-15(8-6-13(17)18)12(16)7-9-19-11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 60988513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).