Boc2-3,5-DABA-OH

CAT: 0024-sc-293950ASize: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-293950ASize:5 g

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CAS Number

133887-83-9

Chemical Information

3,5-Bis((tert-butoxycarbonyl)amino)benzoic acid

CAS Number	133887-83-9
PubChem CID	1501844
IUPAC Name	3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Molecular Formula	C17H24N2O6
Molecular Weight	352.4
XLogP	2.6
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	468

SMILES

CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C17H24N2O6/c1-16(2,3)24-14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)

InChIKey

SSZRVVHPLPWQCW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 133887-83-9

CID: 1501844

Formula: C17H24N2O6

MW: 352.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.4
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	352.16343649
Monoisotopic Mass	352.16343649
Topological Polar Surface Area	114 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	468
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes