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

C13H16ClNO4 — CID 62676014

IUPAC3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-9(13(17)18)8-15-12(16)6-7-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyJCWZAUPPOZMSCY-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.95
Rot. Bonds7

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

3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid (PubChem CID 62676014) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
PubChem CID62676014
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-9(13(17)18)8-15-12(16)6-7-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyJCWZAUPPOZMSCY-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenoxy)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120651359
N-(2-aminoethyl)-3-(2-chlorophenoxy)propanamide;hydrochloride
CID 119383062
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
4-(2-chlorophenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654441
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
3-(2-chlorophenoxy)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861871
methyl 2-[3-(2-chlorophenoxy)propanoylamino]propanoate
CID 60753235
4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 80538101
3-(2-chlorophenoxy)-N-decylpropanamide
CID 108789478
4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002321

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid (CID 62676014) is 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid is CC(CNC(=O)CCOc1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid?
The InChIKey is JCWZAUPPOZMSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(13(17)18)8-15-12(16)6-7-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid?
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62676014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).