tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate

C19H25NO7 — CID 11794098

IUPACtert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO7/c1-18(2,3)25-16(23)20(27-17(24)26-19(4,5)6)15(22)12-14(21)13-10-8-7-9-11-13/h7-11H,12H2,1-6H3
InChIKeyDFACPMGJPROMMU-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate

tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate (PubChem CID 11794098) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate.

Molecular Properties

Compound Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate
PubChem CID11794098
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO7/c1-18(2,3)25-16(23)20(27-17(24)26-19(4,5)6)15(22)12-14(21)13-10-8-7-9-11-13/h7-11H,12H2,1-6H3
InChIKeyDFACPMGJPROMMU-UHFFFAOYSA-N
XLogP3.89
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate 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 tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate?
The IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate (CID 11794098) is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate.
What is the SMILES notation for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate?
The canonical SMILES for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate is CC(C)(C)OC(=O)ON(C(=O)CC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate?
The InChIKey is DFACPMGJPROMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-18(2,3)25-16(23)20(27-17(24)26-19(4,5)6)15(22)12-14(21)13-10-8-7-9-11-13/h7-11H,12H2,1-6H3.
What are the key properties of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate?
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate has a molecular weight of 379.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate is sourced from PubChem (CID 11794098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).