(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

C12H17NO4 — CID 716488

IUPAC(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(C[C@@](C)(N)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7,13H2,1-3H3,(H,14,15)/t12-/m1/s1
InChIKeyQCCQWLWXLUTSAK-GFCCVEGCSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds5

About (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 716488) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID716488
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(C[C@@](C)(N)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7,13H2,1-3H3,(H,14,15)/t12-/m1/s1
InChIKeyQCCQWLWXLUTSAK-GFCCVEGCSA-N
XLogP1.05
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid (CID 716488) is (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid is COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is QCCQWLWXLUTSAK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7,13H2,1-3H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 716488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).