2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid

C14H18ClNO4 — CID 43353996

IUPAC2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLBYBKUFCWVYGTF-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.33
Rot. Bonds7

About 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid

2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 43353996) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID43353996
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLBYBKUFCWVYGTF-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
methyl 2-[3-(2-chlorophenoxy)propanoylamino]propanoate
CID 60753235
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798898
3-(2-chlorophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 103940851
3-(2-chlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 108789414
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid (CID 43353996) is 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCOc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is LBYBKUFCWVYGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43353996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).