3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid

C13H17BrN2O3 — CID 115189559

IUPAC3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)CCc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-15-11(13(18)19)12(17)16(2)8-7-9-5-3-4-6-10(9)14/h3-6,11,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyPDQWULVAWPQIFE-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.12
Rot. Bonds6

About 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid

3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189559) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189559
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)CCc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-15-11(13(18)19)12(17)16(2)8-7-9-5-3-4-6-10(9)14/h3-6,11,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyPDQWULVAWPQIFE-UHFFFAOYSA-N
XLogP1.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
CID 115186104
2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
CID 115181197
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
N-[2-(2-bromophenyl)ethyl]-N-(1-phenylsulfanylpropan-2-yl)acetamide
CID 11326795
N-[2-(2-bromophenyl)ethyl]-N-methylpropan-2-amine
CID 117044248
3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189464
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
2-methyl-3-[methyl(2-naphthalen-1-ylethyl)amino]-3-oxopropanoic acid
CID 122099616
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid (CID 115189559) is 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)N(C)CCc1ccccc1Br.
What is the InChIKey of 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is PDQWULVAWPQIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-15-11(13(18)19)12(17)16(2)8-7-9-5-3-4-6-10(9)14/h3-6,11,15H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).