2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(4-tert-butylphenyl)-4-oxobutanoic acid

2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(4-tert-butylphenyl)-4-oxobutanoic acid

CAS: 1025355-17-2

Formula: C22H25NO5

SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CC(NCC1=CC2=C(OCO2)C=C1)C(O)=O

IUPAC: 2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-4-(4-tert-butylphenyl)-4-oxobutanoic acid

InChI: InChI=1/C22H25NO5/c1-22(2,3)16-7-5-15(6-8-16)18(24)11-17(21(25)26)23-12-14-4-9-19-20(10-14)28-13-27-19/h4-10,17,23H,11-13H2,1-3H3,(H,25,26)

Composition: C (68.91%), H (6.57%), N (3.65%), O (20.86%)

Molar Mass: 383.444

Atom Count: 53

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	383.173272909
Formal Charge	0
FSP3	0.36
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	BOWMRFIFRYEFCD-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	104.17
Topological Polar Surface Area	84.86
Polarizability	40.97
Ring Count	3
Rotatable Bond Count	8

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Purity	LeadTime	CAS	PacketSize	UnitPrice
90%	<2 Days	1025355-17-2		$51.35-$524.40$51.35$63.37$86.31$524.40