3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid

C12H14BrFN2O3 — CID 115189514

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCCc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2O3/c1-15-10(12(18)19)11(17)16-5-4-7-6-8(13)2-3-9(7)14/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyYJGJTHKFEUVKTM-UHFFFAOYSA-N
MW333.16 g/mol
LogP0.92
Rot. Bonds6

About 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid

3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189514) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189514
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCCc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2O3/c1-15-10(12(18)19)11(17)16-5-4-7-6-8(13)2-3-9(7)14/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyYJGJTHKFEUVKTM-UHFFFAOYSA-N
XLogP0.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
(2R)-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methoxy-2-phenylacetamide
CID 95153820
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
CID 115144453
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
5-bromo-2-fluoro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 24694264
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
7-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]heptanamide
CID 119745593
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid (CID 115189514) is 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)NCCc1cc(Br)ccc1F.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is YJGJTHKFEUVKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-15-10(12(18)19)11(17)16-5-4-7-6-8(13)2-3-9(7)14/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid?
3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 333.16 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).