tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate

C21H31NO6 — CID 10894505

IUPACtert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate
SMILESCC(C)(C)OC(=O)ON(CCCCC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-20(2,3)26-18(24)22(28-19(25)27-21(4,5)6)15-11-10-14-17(23)16-12-8-7-9-13-16/h7-9,12-13H,10-11,14-15H2,1-6H3
InChIKeyJIYGMWOIXMSPDM-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate

tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate (PubChem CID 10894505) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate.

Molecular Properties

Compound Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate
PubChem CID10894505
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate
SMILESCC(C)(C)OC(=O)ON(CCCCC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-20(2,3)26-18(24)22(28-19(25)27-21(4,5)6)15-11-10-14-17(23)16-12-8-7-9-13-16/h7-9,12-13H,10-11,14-15H2,1-6H3
InChIKeyJIYGMWOIXMSPDM-UHFFFAOYSA-N
XLogP5.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate?
The IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate (CID 10894505) is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate.
What is the SMILES notation for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate?
The canonical SMILES for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate is CC(C)(C)OC(=O)ON(CCCCC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate?
The InChIKey is JIYGMWOIXMSPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-20(2,3)26-18(24)22(28-19(25)27-21(4,5)6)15-11-10-14-17(23)16-12-8-7-9-13-16/h7-9,12-13H,10-11,14-15H2,1-6H3.
What are the key properties of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate?
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate has a molecular weight of 393.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate is sourced from PubChem (CID 10894505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).