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

C13H15Cl2NO3 — CID 119187880

IUPAC2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid
SMILESCC(C(=O)NC(C)(C)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-7(8-4-5-9(14)10(15)6-8)11(17)16-13(2,3)12(18)19/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyBDTSQIMEWBUPBT-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.08
Rot. Bonds4

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

2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid (PubChem CID 119187880) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid
PubChem CID119187880
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid
SMILESCC(C(=O)NC(C)(C)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-7(8-4-5-9(14)10(15)6-8)11(17)16-13(2,3)12(18)19/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyBDTSQIMEWBUPBT-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
CID 119204564
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
N-tert-butyl-2-chloro-2-(3,4-dichlorophenyl)acetamide
CID 55047578
N-tert-butyl-2-[1-(3,4-dichlorophenyl)ethylamino]propanamide
CID 115573948
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366
2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187898
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
CID 94966647
2-(4-chlorophenyl)-N-(2-hydroxy-3,4-dimethylpentan-3-yl)propanamide
CID 70276088
2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
CID 87374189

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid (CID 119187880) is 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid is CC(C(=O)NC(C)(C)C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid?
The InChIKey is BDTSQIMEWBUPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-7(8-4-5-9(14)10(15)6-8)11(17)16-13(2,3)12(18)19/h4-7H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid?
2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119187880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).