4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid

C13H15BrN2O4S — CID 43240165

IUPAC4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H15BrN2O4S/c1-7-4-8(14)2-3-10(7)21-6-12(18)16-9(13(19)20)5-11(15)17/h2-4,9H,5-6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyQOEWPVBSKRCMMI-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.29
Rot. Bonds7

About 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid (PubChem CID 43240165) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
PubChem CID43240165
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H15BrN2O4S/c1-7-4-8(14)2-3-10(7)21-6-12(18)16-9(13(19)20)5-11(15)17/h2-4,9H,5-6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyQOEWPVBSKRCMMI-UHFFFAOYSA-N
XLogP1.29
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid (CID 43240165) is 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid is Cc1cc(Br)ccc1SCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
The InChIKey is QOEWPVBSKRCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-7-4-8(14)2-3-10(7)21-6-12(18)16-9(13(19)20)5-11(15)17/h2-4,9H,5-6H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid has a molecular weight of 375.24 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43240165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).