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

C13H15Cl2NO3 — CID 119221515

IUPAC3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-7(5-12(17)18)16-13(19)8(2)9-3-4-10(14)11(15)6-9/h3-4,6-8H,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyUCXAVVRANWKJCY-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.08
Rot. Bonds5

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

3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid (PubChem CID 119221515) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
PubChem CID119221515
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-7(5-12(17)18)16-13(19)8(2)9-3-4-10(14)11(15)6-9/h3-4,6-8H,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyUCXAVVRANWKJCY-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
CID 119204564
2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid
CID 119187880
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
(3R)-3-(3,4-dichlorophenyl)-3-formamidopropanoic acid
CID 78961882
4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
CID 116910574
N-[1-(3,4-dichlorophenyl)ethyl]-3-(ethylamino)butanamide
CID 62839086
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid (CID 119221515) is 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)C(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid?
The InChIKey is UCXAVVRANWKJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-7(5-12(17)18)16-13(19)8(2)9-3-4-10(14)11(15)6-9/h3-4,6-8H,5H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid?
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 119221515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).