3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid

C14H17Cl2NO4 — CID 119249555

IUPAC3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
SMILESCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-8(12(18)17-7-14(2,3)13(19)20)21-11-5-9(15)4-10(16)6-11/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBYXQTQKSQCDVTK-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.99
Rot. Bonds6

About 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid

3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid (PubChem CID 119249555) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
PubChem CID119249555
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
SMILESCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-8(12(18)17-7-14(2,3)13(19)20)21-11-5-9(15)4-10(16)6-11/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBYXQTQKSQCDVTK-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxyphenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81368174
3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 119250044
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide
CID 119385080
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide;hydrochloride
CID 119385079
2-(3,5-dichlorophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433605
N-(2-amino-2-methylpropyl)-2-(3-chlorophenoxy)propanamide
CID 81483033
(2S)-2-(3,5-dichlorophenoxy)-N-methoxypropanamide
CID 95293041
(2S)-N-carbamoyl-2-(3,5-dichlorophenoxy)propanamide
CID 7848484
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
2-(3,5-dichlorophenoxy)propanoyl chloride
CID 82042078
(2S)-N-(4-chlorophenyl)-2-(3,5-dichlorophenoxy)propanamide
CID 7467191

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid (CID 119249555) is 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid is CC(Oc1cc(Cl)cc(Cl)c1)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is BYXQTQKSQCDVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-8(12(18)17-7-14(2,3)13(19)20)21-11-5-9(15)4-10(16)6-11/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 334.20 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).