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

C12H16N2O5 — CID 115179186

IUPAC2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
SMILESCOc1ccc(N(C)C(=O)C(N)C(=O)O)cc1OC
InChIInChI=1S/C12H16N2O5/c1-14(11(15)10(13)12(16)17)7-4-5-8(18-2)9(6-7)19-3/h4-6,10H,13H2,1-3H3,(H,16,17)
InChIKeyWTANIPPREVMUKR-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.08
Rot. Bonds5

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

2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid (PubChem CID 115179186) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
PubChem CID115179186
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
SMILESCOc1ccc(N(C)C(=O)C(N)C(=O)O)cc1OC
InChIInChI=1S/C12H16N2O5/c1-14(11(15)10(13)12(16)17)7-4-5-8(18-2)9(6-7)19-3/h4-6,10H,13H2,1-3H3,(H,16,17)
InChIKeyWTANIPPREVMUKR-UHFFFAOYSA-N
XLogP0.08
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199
2-amino-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 83541837
(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
CID 88695990
N-(3,4-dimethoxyphenyl)-N-methyl-2-oxopropanamide
CID 86744650
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
2-amino-N-(3-chloro-4-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179694
2-hydroxy-N-(4-methoxy-3-methylphenyl)-N-methylpropanamide
CID 115140469
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179238
N-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-N,2-dimethylpropanamide
CID 110618633
N-(3,4-dimethoxyphenyl)-N-methylhydroxylamine
CID 88903555

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid (CID 115179186) is 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid is COc1ccc(N(C)C(=O)C(N)C(=O)O)cc1OC.
What is the InChIKey of 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid?
The InChIKey is WTANIPPREVMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-14(11(15)10(13)12(16)17)7-4-5-8(18-2)9(6-7)19-3/h4-6,10H,13H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid?
2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).