2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid

C12H16N2O5 — CID 115179144

IUPAC2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid
SMILESCOc1cc(C)c(NC(=O)C(N)C(=O)O)c(OC)c1
InChIInChI=1S/C12H16N2O5/c1-6-4-7(18-2)5-8(19-3)10(6)14-11(15)9(13)12(16)17/h4-5,9H,13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYYYSAOFNQJKOAB-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.36
Rot. Bonds5

About 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid

2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid (PubChem CID 115179144) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid
PubChem CID115179144
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid
SMILESCOc1cc(C)c(NC(=O)C(N)C(=O)O)c(OC)c1
InChIInChI=1S/C12H16N2O5/c1-6-4-7(18-2)5-8(19-3)10(6)14-11(15)9(13)12(16)17/h4-5,9H,13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYYYSAOFNQJKOAB-UHFFFAOYSA-N
XLogP0.36
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethoxy-6-methylanilino)-2-oxoacetic acid
CID 115141187
2-amino-3-(2-methoxy-4,5-dimethylanilino)-3-oxopropanoic acid
CID 115179086
2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
CID 115179087
(2S)-2-amino-N-(4-bromo-2-methoxy-6-methylphenyl)propanamide
CID 61147133
3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
CID 115181240
N-(4-methoxy-2,6-dimethylphenyl)acetamide
CID 5268765
2-amino-3-(2,4-dimethoxy-6-methylanilino)propan-1-ol
CID 115120337
2-oxo-2-(2,4,6-trimethoxyanilino)acetic acid
CID 82499633
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethylphosphanium;yttrium
CID 160551693
N'-(4-methoxy-2,6-dimethylphenyl)oxamide
CID 22638433
(2,4,6-trimethoxyphenyl)carbamothioic S-acid
CID 115169717

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid (CID 115179144) is 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid is COc1cc(C)c(NC(=O)C(N)C(=O)O)c(OC)c1.
What is the InChIKey of 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid?
The InChIKey is YYYSAOFNQJKOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-6-4-7(18-2)5-8(19-3)10(6)14-11(15)9(13)12(16)17/h4-5,9H,13H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid?
2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).