2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid

C12H15BrN2O3 — CID 175879993

IUPAC2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid
SMILESCN(c1ccc(Br)cc1N)C(CCC=O)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-15(11(12(17)18)3-2-6-16)10-5-4-8(13)7-9(10)14/h4-7,11H,2-3,14H2,1H3,(H,17,18)
InChIKeyXFKVMPMYRWEITR-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.90
Rot. Bonds6

About 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid

2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid (PubChem CID 175879993) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid
PubChem CID175879993
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid
SMILESCN(c1ccc(Br)cc1N)C(CCC=O)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-15(11(12(17)18)3-2-6-16)10-5-4-8(13)7-9(10)14/h4-7,11H,2-3,14H2,1H3,(H,17,18)
InChIKeyXFKVMPMYRWEITR-UHFFFAOYSA-N
XLogP1.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid (CID 175879993) is 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid is CN(c1ccc(Br)cc1N)C(CCC=O)C(=O)O.
What is the InChIKey of 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid?
The InChIKey is XFKVMPMYRWEITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-15(11(12(17)18)3-2-6-16)10-5-4-8(13)7-9(10)14/h4-7,11H,2-3,14H2,1H3,(H,17,18).
What are the key properties of 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid?
2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid has a molecular weight of 315.17 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 175879993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).