2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid

C14H17Cl2NO4 — CID 119199788

IUPAC2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)Oc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-4-14(3,13(19)20)17-12(18)8(2)21-10-7-5-6-9(15)11(10)16/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHQWHQQLXEVBZBW-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.13
Rot. Bonds6

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

2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid (PubChem CID 119199788) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
PubChem CID119199788
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)Oc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-4-14(3,13(19)20)17-12(18)8(2)21-10-7-5-6-9(15)11(10)16/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHQWHQQLXEVBZBW-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199829
(2R)-N-benzyl-2-(2,3-dichlorophenoxy)propanamide
CID 7542636
2-(3-chloro-2-cyanophenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 114322624
(2S)-2-(2,3-dichlorophenoxy)-N-[(2R)-2-phenylpropyl]propanamide
CID 8604307
(2R)-2-(2-chlorophenoxy)-N-[(2R)-2-cyanobutan-2-yl]propanamide
CID 95284849
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 114321631
2-(2,3-dichlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 46452752
2-[2-(2,3-dichlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119200838
2-(2,3-dichlorophenoxy)-N-(2-phenoxyethyl)propanamide
CID 55686865
2-(2-chlorophenoxy)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)propanamide
CID 103895634
2-(2,3-dichlorophenoxy)-N-(1,5-dihydroxypentan-2-yl)propanamide
CID 119040450

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid (CID 119199788) is 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C(C)Oc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid?
The InChIKey is HQWHQQLXEVBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-4-14(3,13(19)20)17-12(18)8(2)21-10-7-5-6-9(15)11(10)16/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid?
2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).