2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid

C13H20N2O3 — CID 116911440

IUPAC2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1ccc(C(C(N)C(=O)O)N(C)C)cc1C
InChIInChI=1S/C13H20N2O3/c1-8-7-9(5-6-10(8)18-4)12(15(2)3)11(14)13(16)17/h5-7,11-12H,14H2,1-4H3,(H,16,17)
InChIKeyAZSKCWFABCYHKK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.02
Rot. Bonds5

About 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid

2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid (PubChem CID 116911440) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
PubChem CID116911440
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1ccc(C(C(N)C(=O)O)N(C)C)cc1C
InChIInChI=1S/C13H20N2O3/c1-8-7-9(5-6-10(8)18-4)12(15(2)3)11(14)13(16)17/h5-7,11-12H,14H2,1-4H3,(H,16,17)
InChIKeyAZSKCWFABCYHKK-UHFFFAOYSA-N
XLogP1.02
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(dimethylamino)-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 116911478
3-amino-1-(dimethylamino)-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 116911674
ethyl 2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)acetate
CID 116914223
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
methyl (2R)-2-amino-2-(4-methoxy-3-methylphenyl)acetate;hydrochloride
CID 171233347
methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate
CID 155019850
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)ethanol
CID 116857211

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid (CID 116911440) is 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid is COc1ccc(C(C(N)C(=O)O)N(C)C)cc1C.
What is the InChIKey of 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid?
The InChIKey is AZSKCWFABCYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-7-9(5-6-10(8)18-4)12(15(2)3)11(14)13(16)17/h5-7,11-12H,14H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid?
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 116911440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).