3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid

C15H21BrN2O3 — CID 65266439

IUPAC3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCc1ccccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-14(2,12(19)20)15(3,4)18-13(21)17-9-10-7-5-6-8-11(10)16/h5-8H,9H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZIMKPVBDJAJBIG-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.14
Rot. Bonds5

About 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266439) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266439
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCc1ccccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-14(2,12(19)20)15(3,4)18-13(21)17-9-10-7-5-6-8-11(10)16/h5-8H,9H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZIMKPVBDJAJBIG-UHFFFAOYSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164842
5-[(2-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62048219
N-[(2-bromophenyl)methyl]-2-(tert-butylamino)acetamide
CID 112727459
2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
CID 78971162
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
2-[(2-ethylphenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79800784
2-[(2-bromophenyl)methylcarbamoyl-tert-butylamino]acetic acid
CID 79257084
1-benzyl-3-(2,3,3-trimethylbutan-2-yl)urea
CID 131211782
N-[(2-bromophenyl)methylcarbamoyl]-2-chloroacetamide
CID 61414332

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid (CID 65266439) is 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)NCc1ccccc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is ZIMKPVBDJAJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-14(2,12(19)20)15(3,4)18-13(21)17-9-10-7-5-6-8-11(10)16/h5-8H,9H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).