CAS 480438-22-0|CAS 230299-42-0|(4S,5S)-2-[(4R,5R)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide|(4S,5S)-2-[(4R,5R)-4,5-bis(di...

General Information

Structure

Molecular Formula

C₁₆H₂₈B₂N₄O₈

Molecular Mass

426.03752

Exact Mass

426.20932468

Charge

InChI

InChI=1S/C16H28B2N4O8/c1-19(2)13(23)9-10(14(24)20(3)4)28-17(27-9)18-29-11(15(25)21(5)6)12(30-18)16(26)22(7)8/h9-12H,1-8H3/t9-,10-,11+,12+

InChIKey

LANVQSVBEALBNB-HUVAQWKNSA-N

Canonic Smiles

CN(C(=O)[C@@H]1OB(O[C@H]1C(=O)N(C)C)B1O[C@@H]([C@H](O1)C(=O)N(C)C)C(=O)N(C)C)C

Isomeric Smiles

O1[C@@H]([C@H](OB1B1O[C@@H](C(=O)N(C)C)[C@@H](O1)C(=O)N(C)C)C(=O)N(C)C)C(=O)N(C)C

Calculated Properties

JChem

Acid pKa

10.778085

H Acceptors

H Donor

LogD (pH = 5.5)

0.07119771

LogD (pH = 7.4)

0.07101832

Log P

0.0712

Molar Refractivity

94.0316

Polarizability

40.53276

Polar Surface Area

118.16

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(4S,5S)-2-[(4R,5R)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide (4R,5R)-2-[(4S,5S)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide

IUPAC Traditional name

Synonyms

Bis(N,N,N',N'-tetramethyl-D-tartramideglycolato)diboronBis(N,N,N',N'-tetramethyl-L-tartramideglycolato)diboron

Names and Identifiers

Registration numbers

CAS Number

480438-22-0230299-42-0

MDL Number

MFCD03453658MFCD03453656

PubChem SID

162039755

PubChem CID