tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C15H22BrNO6S2 — CID 53329027

IUPACtert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H22BrNO6S2/c1-14(2,3)22-11(18)9-17(13(19)23-15(4,5)6)25(20,21)12-8-7-10(16)24-12/h7-8H,9H2,1-6H3
InChIKeyKVGKWHXVLIYINW-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 53329027) has the molecular formula C15H22BrNO6S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID53329027
Molecular FormulaC15H22BrNO6S2
Molecular Weight456.38 g/mol
Exact Mass455.01
IUPAC Nametert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H22BrNO6S2/c1-14(2,3)22-11(18)9-17(13(19)23-15(4,5)6)25(20,21)12-8-7-10(16)24-12/h7-8H,9H2,1-6H3
InChIKeyKVGKWHXVLIYINW-UHFFFAOYSA-N
XLogP3.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 53329027) is tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is KVGKWHXVLIYINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO6S2/c1-14(2,3)22-11(18)9-17(13(19)23-15(4,5)6)25(20,21)12-8-7-10(16)24-12/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 456.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 53329027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).