2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid

C13H17BrN2O3 — CID 115181197

IUPAC2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
SMILESCN(CCc1ccccc1Br)C(=O)CC(N)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-16(12(17)8-11(15)13(18)19)7-6-9-4-2-3-5-10(9)14/h2-5,11H,6-8,15H2,1H3,(H,18,19)
InChIKeyBRGMPRBTNLFQHN-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.25
Rot. Bonds6

About 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid

2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid (PubChem CID 115181197) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
PubChem CID115181197
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
SMILESCN(CCc1ccccc1Br)C(=O)CC(N)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-16(12(17)8-11(15)13(18)19)7-6-9-4-2-3-5-10(9)14/h2-5,11H,6-8,15H2,1H3,(H,18,19)
InChIKeyBRGMPRBTNLFQHN-UHFFFAOYSA-N
XLogP1.25
TPSA83.63 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 ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
CID 115186104
3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189559
2-amino-5-(2-bromophenyl)pentanoic acid
CID 83664407
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
3-amino-N-methyl-N-(2-naphthalen-1-ylethyl)butanamide
CID 119758698
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 115181352
2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 115181116
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid (CID 115181197) is 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid is CN(CCc1ccccc1Br)C(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid?
The InChIKey is BRGMPRBTNLFQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-16(12(17)8-11(15)13(18)19)7-6-9-4-2-3-5-10(9)14/h2-5,11H,6-8,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid?
2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).