2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid

C14H18ClNO4 — CID 62817951

IUPAC2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCOc1cccc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-14(2,13(18)19)16(3)12(17)7-8-20-11-6-4-5-10(15)9-11/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyCUXLOAGFDJNEKW-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.43
Rot. Bonds6

About 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid

2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62817951) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62817951
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCOc1cccc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-14(2,13(18)19)16(3)12(17)7-8-20-11-6-4-5-10(15)9-11/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyCUXLOAGFDJNEKW-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62817704
2-methyl-2-[methyl-[3-(3-methylphenoxy)propanoyl]amino]propanoic acid
CID 62819149
2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62818293
CID 131885829
CID 131885829
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
3-(3-chlorophenoxy)propanamide
CID 23512799
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
3-(3-chlorophenoxy)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 103857303
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid (CID 62817951) is 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCOc1cccc(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CUXLOAGFDJNEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,13(18)19)16(3)12(17)7-8-20-11-6-4-5-10(15)9-11/h4-6,9H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).