tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate

C20H27NO7 — CID 10644276

IUPACtert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)CC(=O)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO7/c1-19(2,3)26-17(24)21(28-18(25)27-20(4,5)6)16(23)13-15(22)12-14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3
InChIKeyIWUKNKFCOUURQS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate

tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate (PubChem CID 10644276) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate.

Molecular Properties

Compound Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate
PubChem CID10644276
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)CC(=O)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO7/c1-19(2,3)26-17(24)21(28-18(25)27-20(4,5)6)16(23)13-15(22)12-14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3
InChIKeyIWUKNKFCOUURQS-UHFFFAOYSA-N
XLogP3.82
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.82
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'}

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Related Compounds

[(2-Methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate
CID 10854855
[Ethoxycarbonyl-(2-phenylacetyl)amino] ethyl carbonate
CID 101046991
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-phenylpropanoyl)carbamate
CID 176430292
tert-butyl N-hydroxy-N-(2-phenylacetyl)carbamate
CID 53805879
tert-butyl N,N-bis(2-phenylacetyl)carbamate
CID 69920613
Tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate
CID 139743960
tert-butyl N-(2-oxo-3-phenylpropanoyl)carbamate
CID 175192109
Tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10597520
Tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate
CID 10894505
Tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate
CID 11794098
[Acetyl-(2-phenylacetyl)amino] acetate
CID 12604069
Tert-butyl [[3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 21859382

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate?
The IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate (CID 10644276) is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate.
What is the SMILES notation for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate?
The canonical SMILES for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate is CC(C)(C)OC(=O)ON(C(=O)CC(=O)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate?
The InChIKey is IWUKNKFCOUURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-19(2,3)26-17(24)21(28-18(25)27-20(4,5)6)16(23)13-15(22)12-14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3.
What are the key properties of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate?
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate has a molecular weight of 393.44 g/mol, XLogP of 3.82, 4 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-4-phenylbutanoyl)amino] carbonate is sourced from PubChem (CID 10644276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).