tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C18H34N2O6 — CID 162444001

IUPACtert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(C(=O)OC(C)(C)C)N(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O6/c1-16(2,3)24-13(21)11-12-20(15(23)26-18(7,8)9)19(10)14(22)25-17(4,5)6/h11-12H2,1-10H3
InChIKeyAXZWVSKXLLPLOM-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 162444001) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID162444001
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Nametert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(C(=O)OC(C)(C)C)N(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O6/c1-16(2,3)24-13(21)11-12-20(15(23)26-18(7,8)9)19(10)14(22)25-17(4,5)6/h11-12H2,1-10H3
InChIKeyAXZWVSKXLLPLOM-UHFFFAOYSA-N
XLogP3.74
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 162444001) is tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(C(=O)OC(C)(C)C)N(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is AXZWVSKXLLPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O6/c1-16(2,3)24-13(21)11-12-20(15(23)26-18(7,8)9)19(10)14(22)25-17(4,5)6/h11-12H2,1-10H3.
What are the key properties of tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 374.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 162444001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).