2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid

C15H23NO3 — CID 79623844

IUPAC2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
SMILESCc1ccc(OCC(C)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO3/c1-11-5-7-13(8-6-11)19-9-12(2)16-10-15(3,4)14(17)18/h5-8,12,16H,9-10H2,1-4H3,(H,17,18)
InChIKeyUGQODCYOURSXNN-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.46
Rot. Bonds7

About 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid

2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid (PubChem CID 79623844) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
PubChem CID79623844
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
SMILESCc1ccc(OCC(C)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO3/c1-11-5-7-13(8-6-11)19-9-12(2)16-10-15(3,4)14(17)18/h5-8,12,16H,9-10H2,1-4H3,(H,17,18)
InChIKeyUGQODCYOURSXNN-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
CID 103242898
2,2-dimethyl-3-[1-(4-methylphenyl)ethylamino]propanoic acid
CID 79624776
ethyl 3-[1-(4-methylphenoxy)propan-2-ylamino]propanoate
CID 61168707
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
N-(3-methylbutan-2-yl)-2-[1-(4-methylphenoxy)propan-2-ylamino]acetamide
CID 61489179
3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
CID 103242905
2-[1-(4-methylphenoxy)propan-2-ylamino]-N-pentan-3-ylacetamide
CID 61486833
N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide
CID 77062218
2-amino-3,3,3-trifluoro-2-methyl-N-[1-(4-methylphenoxy)propan-2-yl]propanamide
CID 79793690
N-(2-ethylsulfonylethyl)-1-(4-methylphenoxy)propan-2-amine
CID 61168340

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid (CID 79623844) is 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid is Cc1ccc(OCC(C)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid?
The InChIKey is UGQODCYOURSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-5-7-13(8-6-11)19-9-12(2)16-10-15(3,4)14(17)18/h5-8,12,16H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid?
2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid is sourced from PubChem (CID 79623844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).