2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid

C11H13BrN2O4 — CID 115179199

IUPAC2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
SMILESCOc1ccc(N(C)C(=O)C(N)C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O4/c1-14(10(15)9(13)11(16)17)6-3-4-8(18-2)7(12)5-6/h3-5,9H,13H2,1-2H3,(H,16,17)
InChIKeyLMDRPYWYCYVRKW-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.83
Rot. Bonds4

About 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid

2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid (PubChem CID 115179199) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
PubChem CID115179199
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
SMILESCOc1ccc(N(C)C(=O)C(N)C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O4/c1-14(10(15)9(13)11(16)17)6-3-4-8(18-2)7(12)5-6/h3-5,9H,13H2,1-2H3,(H,16,17)
InChIKeyLMDRPYWYCYVRKW-UHFFFAOYSA-N
XLogP0.83
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.83
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

2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179186
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
CID 115163676
2-amino-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 83541837
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
CID 115128349
3-bromo-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 62001887
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
2-amino-N-(3-chloro-4-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179694
2-amino-3-(3-bromo-4-methoxyphenyl)-N-methylpropanehydrazide
CID 116849075
N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide
CID 115183261

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid (CID 115179199) is 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid is COc1ccc(N(C)C(=O)C(N)C(=O)O)cc1Br.
What is the InChIKey of 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid?
The InChIKey is LMDRPYWYCYVRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-14(10(15)9(13)11(16)17)6-3-4-8(18-2)7(12)5-6/h3-5,9H,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid?
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid has a molecular weight of 317.14 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).