tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate

C19H24BrN3O3 — CID 59610711

IUPACtert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CCC[C@H](N)C(=O)Nc1nccc2cc(Br)ccc12
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-16(24)6-4-5-15(21)18(25)23-17-14-8-7-13(20)11-12(14)9-10-22-17/h7-11,15H,4-6,21H2,1-3H3,(H,22,23,25)/t15-/m0/s1
InChIKeyXSKFZOCFFMQXPO-HNNXBMFYSA-N
MW422.32 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate

tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate (PubChem CID 59610711) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate
PubChem CID59610711
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CCC[C@H](N)C(=O)Nc1nccc2cc(Br)ccc12
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-16(24)6-4-5-15(21)18(25)23-17-14-8-7-13(20)11-12(14)9-10-22-17/h7-11,15H,4-6,21H2,1-3H3,(H,22,23,25)/t15-/m0/s1
InChIKeyXSKFZOCFFMQXPO-HNNXBMFYSA-N
XLogP3.78
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate?
The IUPAC name of tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate (CID 59610711) is tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate is CC(C)(C)OC(=O)CCC[C@H](N)C(=O)Nc1nccc2cc(Br)ccc12.
What is the InChIKey of tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate?
The InChIKey is XSKFZOCFFMQXPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)26-16(24)6-4-5-15(21)18(25)23-17-14-8-7-13(20)11-12(14)9-10-22-17/h7-11,15H,4-6,21H2,1-3H3,(H,22,23,25)/t15-/m0/s1.
What are the key properties of tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate?
tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate has a molecular weight of 422.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-amino-6-[(6-bromoisoquinolin-1-yl)amino]-6-oxohexanoate is sourced from PubChem (CID 59610711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).