tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C17H24BrNO4 — CID 42628238

IUPACtert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)13(11-7-9-12(18)10-8-11)19-15(21)23-17(4,5)6/h7-10,13H,1-6H3,(H,19,21)/t13-/m0/s1
InChIKeyYHHXKKVGDFLCDH-ZDUSSCGKSA-N
MW386.29 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 42628238) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID42628238
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Nametert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)13(11-7-9-12(18)10-8-11)19-15(21)23-17(4,5)6/h7-10,13H,1-6H3,(H,19,21)/t13-/m0/s1
InChIKeyYHHXKKVGDFLCDH-ZDUSSCGKSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 42628238) is tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is YHHXKKVGDFLCDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)13(11-7-9-12(18)10-8-11)19-15(21)23-17(4,5)6/h7-10,13H,1-6H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 386.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 42628238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).