tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C22H43BN2O6 — CID 140831261

IUPACtert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCN(C(=O)OC(C)(C)C)C(N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H43BN2O6/c1-18(2,3)28-16(26)22(24,25(11)17(27)29-19(4,5)6)14-12-13-15-23-30-20(7,8)21(9,10)31-23/h12-15,24H2,1-11H3
InChIKeyXSDQQHCGZVIABJ-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 140831261) has the molecular formula C22H43BN2O6 and a molecular weight of 442.41 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID140831261
Molecular FormulaC22H43BN2O6
Molecular Weight442.41 g/mol
Exact Mass442.32
IUPAC Nametert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCN(C(=O)OC(C)(C)C)C(N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H43BN2O6/c1-18(2,3)28-16(26)22(24,25(11)17(27)29-19(4,5)6)14-12-13-15-23-30-20(7,8)21(9,10)31-23/h12-15,24H2,1-11H3
InChIKeyXSDQQHCGZVIABJ-UHFFFAOYSA-N
XLogP4.11
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 145113727
tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831276
4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate
CID 59413839
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 66833176
tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413841
tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
CID 59413885
tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167604011
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl acetate
CID 154713057
ethyl 2-acetamido-2-(aminomethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831223
ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 123274116
tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 140831261) is tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CN(C(=O)OC(C)(C)C)C(N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is XSDQQHCGZVIABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43BN2O6/c1-18(2,3)28-16(26)22(24,25(11)17(27)29-19(4,5)6)14-12-13-15-23-30-20(7,8)21(9,10)31-23/h12-15,24H2,1-11H3.
What are the key properties of tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 442.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 140831261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).