3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid

C13H18N2O4 — CID 115181240

IUPAC3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
SMILESCOc1cc(C)cc(C)c1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-7-4-8(2)12(10(5-7)19-3)15-13(18)9(14)6-11(16)17/h4-5,9H,6,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyTXRIWLMVTACLJW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.05
Rot. Bonds5

About 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid

3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid (PubChem CID 115181240) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
PubChem CID115181240
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
SMILESCOc1cc(C)cc(C)c1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-7-4-8(2)12(10(5-7)19-3)15-13(18)9(14)6-11(16)17/h4-5,9H,6,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyTXRIWLMVTACLJW-UHFFFAOYSA-N
XLogP1.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
CID 115122881
3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid
CID 115181303
ethyl 2-(2-methoxy-4,6-dimethylanilino)-2-methylpropanoate
CID 115128687
2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid
CID 115179144
3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896852
(2S)-2-amino-N-(4-bromo-2-methoxy-6-methylphenyl)propanamide
CID 61147133
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
(2S)-2-amino-N-(2,4,6-trimethylphenyl)hexanamide
CID 103830837
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
CID 7021432
3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 107600043

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid (CID 115181240) is 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid is COc1cc(C)cc(C)c1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is TXRIWLMVTACLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7-4-8(2)12(10(5-7)19-3)15-13(18)9(14)6-11(16)17/h4-5,9H,6,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid?
3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 115181240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).