tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate

C20H28N2O6 — CID 138984154

IUPACtert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1ccccc1N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-19(2,3)27-17(25)21-12-11-16(24)14-9-7-8-10-15(14)22(13-23)18(26)28-20(4,5)6/h7-10,13H,11-12H2,1-6H3,(H,21,25)
InChIKeyNMGBOPOTWGSWEV-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate

tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate (PubChem CID 138984154) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate
PubChem CID138984154
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1ccccc1N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-19(2,3)27-17(25)21-12-11-16(24)14-9-7-8-10-15(14)22(13-23)18(26)28-20(4,5)6/h7-10,13H,11-12H2,1-6H3,(H,21,25)
InChIKeyNMGBOPOTWGSWEV-UHFFFAOYSA-N
XLogP3.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate (CID 138984154) is tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)c1ccccc1N(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate?
The InChIKey is NMGBOPOTWGSWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2,3)27-17(25)21-12-11-16(24)14-9-7-8-10-15(14)22(13-23)18(26)28-20(4,5)6/h7-10,13H,11-12H2,1-6H3,(H,21,25).
What are the key properties of tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate?
tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate has a molecular weight of 392.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-formyl-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]carbamate is sourced from PubChem (CID 138984154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).