(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid

C12H12BrNO4 — CID 54368955

IUPAC(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@](CC=O)(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrNO4/c1-12(5-6-15,11(17)18)14-10(16)8-3-2-4-9(13)7-8/h2-4,6-7H,5H2,1H3,(H,14,16)(H,17,18)/t12-/m1/s1
InChIKeyURTWMWDVKLRAFQ-GFCCVEGCSA-N
MW314.13 g/mol
LogP1.61
Rot. Bonds5

About (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid

(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid (PubChem CID 54368955) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid
PubChem CID54368955
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@](CC=O)(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrNO4/c1-12(5-6-15,11(17)18)14-10(16)8-3-2-4-9(13)7-8/h2-4,6-7H,5H2,1H3,(H,14,16)(H,17,18)/t12-/m1/s1
InChIKeyURTWMWDVKLRAFQ-GFCCVEGCSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid
CID 57080201
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
3-bromo-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884425
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347743
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 120516977
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
3-bromo-N-(2,3-dihydroxy-2-methylpropyl)benzamide
CID 66168403
3-bromobenzoic acid;ethane
CID 143530590
CID 6368102
CID 6368102
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid (CID 54368955) is (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid is C[C@](CC=O)(NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is URTWMWDVKLRAFQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-12(5-6-15,11(17)18)14-10(16)8-3-2-4-9(13)7-8/h2-4,6-7H,5H2,1H3,(H,14,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid?
(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 314.13 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 54368955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).