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

C14H17Cl2NO3 — CID 94966647

IUPAC2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-14(2,13(19)20)17-12(18)5-3-4-9-6-7-10(15)11(16)8-9/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPHGOABJENQASSW-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.30
Rot. Bonds6

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

2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid (PubChem CID 94966647) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
PubChem CID94966647
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-14(2,13(19)20)17-12(18)5-3-4-9-6-7-10(15)11(16)8-9/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPHGOABJENQASSW-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
N-(2-amino-2-methylpropyl)-4-(3,4-dichlorophenyl)butanamide
CID 119628605
2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid
CID 94966883
N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide
CID 110614985
4-(3,4-dichlorophenyl)butanamide
CID 47319689
4-(3,4-dichlorophenyl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119432244
N-(4-amino-4-oxobutyl)-4-(3,4-dichlorophenyl)butanamide
CID 47286286
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid
CID 119229226
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
N'-[4-(3,4-dichlorophenyl)butanoyl]-2-methylbenzohydrazide
CID 55822719

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid (CID 94966647) is 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)CCCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid?
The InChIKey is PHGOABJENQASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-14(2,13(19)20)17-12(18)5-3-4-9-6-7-10(15)11(16)8-9/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid?
2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 94966647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).