3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid

C13H18N2O4 — CID 115189358

IUPAC3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)c1cc(C)ccc1OC
InChIInChI=1S/C13H18N2O4/c1-8-5-6-10(19-4)9(7-8)15(3)12(16)11(14-2)13(17)18/h5-7,11,14H,1-4H3,(H,17,18)
InChIKeyULKOGJFSCMKFPP-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.64
Rot. Bonds5

About 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid

3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189358) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189358
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)c1cc(C)ccc1OC
InChIInChI=1S/C13H18N2O4/c1-8-5-6-10(19-4)9(7-8)15(3)12(16)11(14-2)13(17)18/h5-7,11,14H,1-4H3,(H,17,18)
InChIKeyULKOGJFSCMKFPP-UHFFFAOYSA-N
XLogP0.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
CID 100521470
3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid
CID 115181262
N-(2-methoxy-5-methylphenyl)-N-methyl-2-(methylamino)acetamide
CID 82494481
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
2-cyano-N-(2-methoxy-5-methylphenyl)-N,3-dimethylbutanamide
CID 115188555
2,2,2-trifluoro-N-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 115190160
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
3-chloro-N-(2-methoxy-5-methylphenyl)-N-methylpropanamide
CID 115162379
2-[(2-methoxy-N,5-dimethylanilino)methyl]butan-1-ol
CID 115250618
2-ethyl-N-(2-methoxy-5-methylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115254869
3-[2-methoxy-5-methyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321051
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid (CID 115189358) is 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)N(C)c1cc(C)ccc1OC.
What is the InChIKey of 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is ULKOGJFSCMKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-5-6-10(19-4)9(7-8)15(3)12(16)11(14-2)13(17)18/h5-7,11,14H,1-4H3,(H,17,18).
What are the key properties of 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid?
3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).