3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid

C13H18N2O4 — CID 115181262

IUPAC3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid
SMILESCOc1ccc(C)cc1N(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-8-4-5-11(19-3)10(6-8)15(2)13(18)9(14)7-12(16)17/h4-6,9H,7,14H2,1-3H3,(H,16,17)
InChIKeyNLZZJGLXKYGOQE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.77
Rot. Bonds5

About 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid

3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid (PubChem CID 115181262) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid
PubChem CID115181262
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid
SMILESCOc1ccc(C)cc1N(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-8-4-5-11(19-3)10(6-8)15(2)13(18)9(14)7-12(16)17/h4-6,9H,7,14H2,1-3H3,(H,16,17)
InChIKeyNLZZJGLXKYGOQE-UHFFFAOYSA-N
XLogP0.77
TPSA92.86 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 ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[(2-methoxy-5-methylphenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64896727
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
3-(2-methoxy-N,5-dimethylanilino)-2-(methylamino)-3-oxopropanoic acid
CID 115189358
2-amino-N-(5-bromo-2-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179710
(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
CID 100521470
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
2-cyano-N-(2-methoxy-5-methylphenyl)-N,3-dimethylbutanamide
CID 115188555
3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896852
N-(2-methoxy-5-methylphenyl)-N-methyl-2-(methylamino)acetamide
CID 82494481
2-amino-3-(2-methoxy-N,5-dimethylanilino)propan-1-ol
CID 115120374
3-chloro-N-(2-methoxy-5-methylphenyl)-N-methylpropanamide
CID 115162379
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid (CID 115181262) is 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid is COc1ccc(C)cc1N(C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is NLZZJGLXKYGOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-4-5-11(19-3)10(6-8)15(2)13(18)9(14)7-12(16)17/h4-6,9H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid?
3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 115181262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).