tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate

C17H20ClN3O3 — CID 15670874

IUPACtert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN)c1ccc(Cl)c2ccncc12
InChIInChI=1S/C17H20ClN3O3/c1-17(2,3)24-16(23)10-21(15(22)8-19)14-5-4-13(18)11-6-7-20-9-12(11)14/h4-7,9H,8,10,19H2,1-3H3
InChIKeyJIINAZLVVHPSDG-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate

tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate (PubChem CID 15670874) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate
PubChem CID15670874
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nametert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN)c1ccc(Cl)c2ccncc12
InChIInChI=1S/C17H20ClN3O3/c1-17(2,3)24-16(23)10-21(15(22)8-19)14-5-4-13(18)11-6-7-20-9-12(11)14/h4-7,9H,8,10,19H2,1-3H3
InChIKeyJIINAZLVVHPSDG-UHFFFAOYSA-N
XLogP2.52
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate (CID 15670874) is tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate is CC(C)(C)OC(=O)CN(C(=O)CN)c1ccc(Cl)c2ccncc12.
What is the InChIKey of tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate?
The InChIKey is JIINAZLVVHPSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-17(2,3)24-16(23)10-21(15(22)8-19)14-5-4-13(18)11-6-7-20-9-12(11)14/h4-7,9H,8,10,19H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate?
tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate has a molecular weight of 349.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate is sourced from PubChem (CID 15670874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).