(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid

C12H13BrN2O4 — CID 81109716

IUPAC(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
SMILESCc1ccc(Br)c(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H13BrN2O4/c1-6-2-3-8(13)7(4-6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyWAUQBVYEHWASMK-VIFPVBQESA-N
MW329.15 g/mol
LogP0.82
Rot. Bonds5

About (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 81109716) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID81109716
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
SMILESCc1ccc(Br)c(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H13BrN2O4/c1-6-2-3-8(13)7(4-6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyWAUQBVYEHWASMK-VIFPVBQESA-N
XLogP0.82
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 43242018
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589
(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821566

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid (CID 81109716) is (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid is Cc1ccc(Br)c(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is WAUQBVYEHWASMK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-6-2-3-8(13)7(4-6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 329.15 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 81109716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).