2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid

C11H13NO5 — CID 117350252

IUPAC2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
SMILESCOc1c(C=O)ccc(C(N)C(=O)O)c1OC
InChIInChI=1S/C11H13NO5/c1-16-9-6(5-13)3-4-7(10(9)17-2)8(12)11(14)15/h3-5,8H,12H2,1-2H3,(H,14,15)
InChIKeyKISYSQWCJZIGAQ-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.60
Rot. Bonds5

About 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid

2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid (PubChem CID 117350252) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
PubChem CID117350252
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
SMILESCOc1c(C=O)ccc(C(N)C(=O)O)c1OC
InChIInChI=1S/C11H13NO5/c1-16-9-6(5-13)3-4-7(10(9)17-2)8(12)11(14)15/h3-5,8H,12H2,1-2H3,(H,14,15)
InChIKeyKISYSQWCJZIGAQ-UHFFFAOYSA-N
XLogP0.60
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117385433
2-amino-2-(4-chloro-3-hydroxy-2-methoxyphenyl)acetic acid
CID 117335291
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
CID 117396441
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
2-amino-2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]acetic acid
CID 84705009
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
2-(difluoromethoxy)-3-methoxyterephthalaldehyde
CID 171027843
2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117390856

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid (CID 117350252) is 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid is COc1c(C=O)ccc(C(N)C(=O)O)c1OC.
What is the InChIKey of 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid?
The InChIKey is KISYSQWCJZIGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-9-6(5-13)3-4-7(10(9)17-2)8(12)11(14)15/h3-5,8H,12H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid?
2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid has a molecular weight of 239.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 117350252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).