2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid

C10H11BrN2O4 — CID 115179084

IUPAC2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1ccc(NC(=O)C(N)C(=O)O)cc1Br
InChIInChI=1S/C10H11BrN2O4/c1-17-7-3-2-5(4-6(7)11)13-9(14)8(12)10(15)16/h2-4,8H,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyJZRQBKQQOSEDJU-UHFFFAOYSA-N
MW303.11 g/mol
LogP0.81
Rot. Bonds4

About 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid

2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid (PubChem CID 115179084) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
PubChem CID115179084
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1ccc(NC(=O)C(N)C(=O)O)cc1Br
InChIInChI=1S/C10H11BrN2O4/c1-17-7-3-2-5(4-6(7)11)13-9(14)8(12)10(15)16/h2-4,8H,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyJZRQBKQQOSEDJU-UHFFFAOYSA-N
XLogP0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 50.81
H-Bond Donors ≤ 53
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-N-(3-bromo-4-methoxyphenyl)-2-(oxan-4-yl)acetamide
CID 120791756
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
CID 115171833
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid (CID 115179084) is 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid is COc1ccc(NC(=O)C(N)C(=O)O)cc1Br.
What is the InChIKey of 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid?
The InChIKey is JZRQBKQQOSEDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-17-7-3-2-5(4-6(7)11)13-9(14)8(12)10(15)16/h2-4,8H,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid?
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid has a molecular weight of 303.11 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).