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

C13H16ClNO4 — CID 60989868

IUPAC3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
SMILESCC(Oc1ccccc1Cl)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-9(13(18)15(2)8-7-12(16)17)19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyXPDLYHSYQIHDBA-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.04
Rot. Bonds6

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

3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid (PubChem CID 60989868) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
PubChem CID60989868
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
SMILESCC(Oc1ccccc1Cl)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-9(13(18)15(2)8-7-12(16)17)19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyXPDLYHSYQIHDBA-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid
CID 119362696
3-[2-(2-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989857
(2S)-2-(2-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 92676441
3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124693217
2-(2-chlorophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 55582760
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
(2R)-2-(2-chlorophenoxy)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38488860
2-(2-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 55575443
methyl 3-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 60739964
2-[2-(2-chlorophenoxy)propanoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655313
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid (CID 60989868) is 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid is CC(Oc1ccccc1Cl)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
The InChIKey is XPDLYHSYQIHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(13(18)15(2)8-7-12(16)17)19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid?
3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 60989868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).