3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid

C12H14BrNO4 — CID 81109719

IUPAC3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(Br)c(C(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyROEOXDVHQCUQDI-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.32
Rot. Bonds4

About 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 81109719) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID81109719
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(Br)c(C(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyROEOXDVHQCUQDI-UHFFFAOYSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773569
2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
CID 106144084
2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide
CID 113259213
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66171951
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
2-bromo-N-(1-bromo-2-methylpropan-2-yl)-5-methylbenzamide
CID 114308205
2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
3-[(2-aminobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174920
3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172550
2-hydroxy-3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 66172396
3-[(2,4-dihydroxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172176

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 81109719) is 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is Cc1ccc(Br)c(C(=O)NCC(C)(O)C(=O)O)c1.
What is the InChIKey of 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is ROEOXDVHQCUQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-3-4-9(13)8(5-7)10(15)14-6-12(2,18)11(16)17/h3-5,18H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 81109719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).