2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

C14H19NO5 — CID 4990870

IUPAC2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(NC(C)=O)C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5/c1-9(16)15-14(2,13(17)18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyVIQGMKBBYLJABC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.23
Rot. Bonds6

About 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 4990870) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID4990870
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(NC(C)=O)C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5/c1-9(16)15-14(2,13(17)18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyVIQGMKBBYLJABC-UHFFFAOYSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 15743218
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
3-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1-hydroxy-1-methylurea
CID 15675512
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
CID 65233704
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 110441193
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
CID 79366258

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid (CID 4990870) is 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid is COc1ccc(CC(C)(NC(C)=O)C(=O)O)cc1OC.
What is the InChIKey of 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is VIQGMKBBYLJABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(16)15-14(2,13(17)18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid?
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 4990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).