4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid

C13H16BrNO3 — CID 115164842

IUPAC4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)NCc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-13(2,7-11(16)17)12(18)15-8-9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyRCAZENXGOIBICQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.57
Rot. Bonds5

About 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid

4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 115164842) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID115164842
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)NCc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-13(2,7-11(16)17)12(18)15-8-9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyRCAZENXGOIBICQ-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62048219
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-2-ethylbutanamide
CID 113308938
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
2-[(2-bromophenyl)methylcarbamoyl-tert-butylamino]acetic acid
CID 79257084
N-[(2-bromophenyl)methyl]-2-(tert-butylamino)acetamide
CID 112727459
2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
CID 78971162
3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266439
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
CID 63644952

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid (CID 115164842) is 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)NCc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is RCAZENXGOIBICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,7-11(16)17)12(18)15-8-9-5-3-4-6-10(9)14/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid?
4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 115164842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).