4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C19H26N4O6 — CID 162505361

IUPAC4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)NC(CC(=O)On1nnc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-18(2,3)27-16(25)13(20-17(26)28-19(4,5)6)11-15(24)29-23-14-10-8-7-9-12(14)21-22-23/h7-10,13H,11H2,1-6H3,(H,20,26)
InChIKeyPBMFNURKXFWFOS-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.01
Rot. Bonds5

About 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 162505361) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID162505361
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)NC(CC(=O)On1nnc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-18(2,3)27-16(25)13(20-17(26)28-19(4,5)6)11-15(24)29-23-14-10-8-7-9-12(14)21-22-23/h7-10,13H,11H2,1-6H3,(H,20,26)
InChIKeyPBMFNURKXFWFOS-UHFFFAOYSA-N
XLogP2.01
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Analyze 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 162505361) is 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)NC(CC(=O)On1nnc2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is PBMFNURKXFWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-18(2,3)27-16(25)13(20-17(26)28-19(4,5)6)11-15(24)29-23-14-10-8-7-9-12(14)21-22-23/h7-10,13H,11H2,1-6H3,(H,20,26).
What are the key properties of 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 406.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 162505361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).