2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid

C12H13Cl2NO3 — CID 119225556

IUPAC2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO3/c1-7(12(17)18)15-11(16)5-3-8-2-4-9(13)10(14)6-8/h2,4,6-7H,3,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyAOPFDFFGBGIICH-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.52
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid

2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid (PubChem CID 119225556) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
PubChem CID119225556
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO3/c1-7(12(17)18)15-11(16)5-3-8-2-4-9(13)10(14)6-8/h2,4,6-7H,3,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyAOPFDFFGBGIICH-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]propanamide
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CID 100573076
3-(3,4-dichlorophenyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 100598401
3-(3,4-dichlorophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 100597681
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
3-(3,4-dichlorophenyl)-N-[2-(methylamino)propyl]propanamide
CID 120831265
3-(3-chloro-4-methylphenyl)-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 79027775
3-(3-chloro-4-methylphenyl)-N-(1-hydroxypropan-2-yl)propanamide
CID 43418633
3-(3,4-dichlorophenyl)-N-[1-(4-methylphenoxy)propan-2-yl]propanamide
CID 133220730
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid (CID 119225556) is 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid is CC(NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid?
The InChIKey is AOPFDFFGBGIICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-7(12(17)18)15-11(16)5-3-8-2-4-9(13)10(14)6-8/h2,4,6-7H,3,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid?
2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119225556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).