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119838-36-7 | Benzeneacetic acid, α-hydroxy-, (αS)-, compd. with (2S)-2-(1,1-dimethylethyl)-3-methyl-4-imidazolidinone (1:1)
CAS No: 119838-36-7 Catalog No: AG000PRF MDL No:
Product Description
Catalog Number:
AG000PRF
Chemical Name:
Benzeneacetic acid, α-hydroxy-, (αS)-, compd. with (2S)-2-(1,1-dimethylethyl)-3-methyl-4-imidazolidinone (1:1)
CAS Number:
119838-36-7
Molecular Formula:
C16H24N2O4
Molecular Weight:
308.3728
IUPAC Name:
(2S)-2-tert-butyl-3-methylimidazolidin-1-ium-4-one;(2S)-2-hydroxy-2-phenylacetate
InChI:
InChI=1S/C8H16N2O.C8H8O3/c1-8(2,3)7-9-5-6(11)10(7)4;9-7(8(10)11)6-4-2-1-3-5-6/h7,9H,5H2,1-4H3;1-5,7,9H,(H,10,11)/t2*7-/m00/s1
InChI Key:
XZXKXJSHUSGLJH-VGMFFHCQSA-N
SMILES:
O[C@@H](c1ccccc1)C(=O)O.CN1C(=O)CN[C@@H]1C(C)(C)C
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
308.174g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
308.378g/mol
Monoisotopic Mass:
308.174g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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