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115406-14-9 | 1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (R)- (9CI)
CAS No: 115406-14-9 Catalog No: AG000FY7 MDL No:
Product Description
Catalog Number:
AG000FY7
Chemical Name:
1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (R)- (9CI)
CAS Number:
115406-14-9
Molecular Formula:
C16H22N2O3
Molecular Weight:
290.3575
IUPAC Name:
2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-3,3-dimethylbutanoic acid
InChI:
InChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21)18-12-7-5-4-6-10(12)8-9-11(17)14(18)19/h4-7,11,13H,8-9,17H2,1-3H3,(H,20,21)
InChI Key:
WJUZRRUGLHJCLS-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)CN1C(=O)[C@H](N)CCc2c1cccc2
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.163g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
290.363g/mol
Monoisotopic Mass:
290.163g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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