2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

C19H33BN2O6 — CID 145113727

IUPAC2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(C#N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)O
InChIInChI=1S/C19H33BN2O6/c1-16(2,3)26-15(25)22(8)19(13-21,14(23)24)11-9-10-12-20-27-17(4,5)18(6,7)28-20/h9-12H2,1-8H3,(H,23,24)
InChIKeyXJFTUVSHJVVFSS-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.46
Rot. Bonds7

About 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (PubChem CID 145113727) has the molecular formula C19H33BN2O6 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
PubChem CID145113727
Molecular FormulaC19H33BN2O6
Molecular Weight396.29 g/mol
Exact Mass396.24
IUPAC Name2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(C#N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)O
InChIInChI=1S/C19H33BN2O6/c1-16(2,3)26-15(25)22(8)19(13-21,14(23)24)11-9-10-12-20-27-17(4,5)18(6,7)28-20/h9-12H2,1-8H3,(H,23,24)
InChIKeyXJFTUVSHJVVFSS-UHFFFAOYSA-N
XLogP3.46
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311
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 (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167604011
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 N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane
CID 142299980
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl acetate
CID 154713057
tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
CID 66832736
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The IUPAC name of 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) is 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.
What is the SMILES notation for 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The canonical SMILES for 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is CN(C(=O)OC(C)(C)C)C(C#N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)O.
What is the InChIKey of 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The InChIKey is XJFTUVSHJVVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BN2O6/c1-16(2,3)26-15(25)22(8)19(13-21,14(23)24)11-9-10-12-20-27-17(4,5)18(6,7)28-20/h9-12H2,1-8H3,(H,23,24).
What are the key properties of 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid has a molecular weight of 396.29 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is sourced from PubChem (CID 145113727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).