3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid

C13H16ClNO4 — CID 43092383

IUPAC3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(2,12(18)15-8-7-11(16)17)19-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyIITYBEXQWGWCIW-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.09
Rot. Bonds6

About 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid

3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 43092383) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
PubChem CID43092383
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(2,12(18)15-8-7-11(16)17)19-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyIITYBEXQWGWCIW-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119241330
3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
CID 11068377
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 81063126
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
2-(4-chlorophenoxy)-2-methyl-N-[2-oxo-2-(2-phenylethylamino)ethyl]propanamide
CID 60603293
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 100519506
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285
2-(4-chlorophenoxy)-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 3973227

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid (CID 43092383) is 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is IITYBEXQWGWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,12(18)15-8-7-11(16)17)19-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid?
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 43092383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).