2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid

C12H17NO5 — CID 117390856

IUPAC2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
SMILESCOCc1c(C(N)C(=O)O)ccc(OC)c1OC
InChIInChI=1S/C12H17NO5/c1-16-6-8-7(10(13)12(14)15)4-5-9(17-2)11(8)18-3/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyLVXAHNIKMHZZQL-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.93
Rot. Bonds6

About 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid

2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid (PubChem CID 117390856) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
PubChem CID117390856
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
SMILESCOCc1c(C(N)C(=O)O)ccc(OC)c1OC
InChIInChI=1S/C12H17NO5/c1-16-6-8-7(10(13)12(14)15)4-5-9(17-2)11(8)18-3/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyLVXAHNIKMHZZQL-UHFFFAOYSA-N
XLogP0.93
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
2-amino-3-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propanoic acid
CID 117426358
2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
CID 117396441
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)acetic acid
CID 117364578
4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
CID 7139541

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid (CID 117390856) is 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid is COCc1c(C(N)C(=O)O)ccc(OC)c1OC.
What is the InChIKey of 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
The InChIKey is LVXAHNIKMHZZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-16-6-8-7(10(13)12(14)15)4-5-9(17-2)11(8)18-3/h4-5,10H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid?
2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid has a molecular weight of 255.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid is sourced from PubChem (CID 117390856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).