(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate

C12H14BrNO4S — CID 95353673

IUPAC(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate
SMILESNC(=O)COC(=O)CCC[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO4S/c13-9-3-5-10(6-4-9)19(17)7-1-2-12(16)18-8-11(14)15/h3-6H,1-2,7-8H2,(H2,14,15)/t19-/m1/s1
InChIKeyUYUSRBQHHVXQOJ-LJQANCHMSA-N
MW348.22 g/mol
LogP1.37
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate

(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate (PubChem CID 95353673) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate
PubChem CID95353673
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate
SMILESNC(=O)COC(=O)CCC[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO4S/c13-9-3-5-10(6-4-9)19(17)7-1-2-12(16)18-8-11(14)15/h3-6H,1-2,7-8H2,(H2,14,15)/t19-/m1/s1
InChIKeyUYUSRBQHHVXQOJ-LJQANCHMSA-N
XLogP1.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate (CID 95353673) is (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate is NC(=O)COC(=O)CCC[S@@](=O)c1ccc(Br)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate?
The InChIKey is UYUSRBQHHVXQOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-9-3-5-10(6-4-9)19(17)7-1-2-12(16)18-8-11(14)15/h3-6H,1-2,7-8H2,(H2,14,15)/t19-/m1/s1.
What are the key properties of (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate?
(2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate has a molecular weight of 348.22 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[(R)-(4-bromophenyl)sulfinyl]butanoate is sourced from PubChem (CID 95353673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).