2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H17BrN2O3 — CID 62822125

IUPAC2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-5-6-10(9(14)7-8)15-12(19)16(4)13(2,3)11(17)18/h5-7H,1-4H3,(H,15,19)(H,17,18)
InChIKeyPKWPTUFLKVZVDJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.08
Rot. Bonds3

About 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62822125) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID62822125
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-5-6-10(9(14)7-8)15-12(19)16(4)13(2,3)11(17)18/h5-7H,1-4H3,(H,15,19)(H,17,18)
InChIKeyPKWPTUFLKVZVDJ-UHFFFAOYSA-N
XLogP3.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114260802
2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114260774
3-(2-bromo-4-methylphenyl)-1-ethyl-1-methylurea
CID 78917161
2-[(4-fluoro-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62821454
N-(2-bromo-4-methylphenyl)-N'-tert-butyloxamide
CID 108506932
2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223180
N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenyloxamide
CID 108521021
N-(2-bromo-4-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 78964436
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
2-[(2-ethylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820218
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272
3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700627

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 62822125) is 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is Cc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PKWPTUFLKVZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-5-6-10(9(14)7-8)15-12(19)16(4)13(2,3)11(17)18/h5-7H,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).