methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate

C13H16BrNO3 — CID 94797947

IUPACmethyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)c1ccccc1Br)C(=O)OC
InChIInChI=1S/C13H16BrNO3/c1-4-13(2,12(17)18-3)15-11(16)9-7-5-6-8-10(9)14/h5-8H,4H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyGTDRUAWMVQQZNG-CYBMUJFWSA-N
MW314.18 g/mol
LogP2.52
Rot. Bonds4

About methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate

methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate (PubChem CID 94797947) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
PubChem CID94797947
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)c1ccccc1Br)C(=O)OC
InChIInChI=1S/C13H16BrNO3/c1-4-13(2,12(17)18-3)15-11(16)9-7-5-6-8-10(9)14/h5-8H,4H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyGTDRUAWMVQQZNG-CYBMUJFWSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588
methyl (2R)-2-[[2-(2-methoxyethoxy)benzoyl]amino]-2-methylbutanoate
CID 94811894
methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate
CID 97226260
2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 79792649
2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 113402877
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
CID 94810009
methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
CID 43423763
methyl 2-[(3-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoate
CID 82830810
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl (2R)-2-[(2-chlorobenzoyl)amino]-2-methyl-3-phenoxypropanoate
CID 95332256
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate (CID 94797947) is methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate is CC[C@@](C)(NC(=O)c1ccccc1Br)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate?
The InChIKey is GTDRUAWMVQQZNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-4-13(2,12(17)18-3)15-11(16)9-7-5-6-8-10(9)14/h5-8H,4H2,1-3H3,(H,15,16)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate?
methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate has a molecular weight of 314.18 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate is sourced from PubChem (CID 94797947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).