2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid

C14H21NO3 — CID 112518821

IUPAC2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid
SMILESCc1ccc(OC(CNC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-9(2)15-8-13(14(16)17)18-12-6-5-10(3)11(4)7-12/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)
InChIKeyKWUZAOUDMZCANR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid

2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid (PubChem CID 112518821) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid
PubChem CID112518821
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid
SMILESCc1ccc(OC(CNC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-9(2)15-8-13(14(16)17)18-12-6-5-10(3)11(4)7-12/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)
InChIKeyKWUZAOUDMZCANR-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
CID 112518212
2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518216
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112519863
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid (CID 112518821) is 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid is Cc1ccc(OC(CNC(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is KWUZAOUDMZCANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)15-8-13(14(16)17)18-12-6-5-10(3)11(4)7-12/h5-7,9,13,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid?
2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 112518821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).