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116696-85-6 | Carbamic acid, [1-[(phenylsulfonyl)methyl]-2-[(tetrahydro-2H-pyran-2-yl)oxy]ethyl]-, 1,1-dimethylethyl ester, (1S)- (9CI)
CAS No: 116696-85-6 Catalog No: AG000D0K MDL No:
Product Description
Catalog Number:
AG000D0K
Chemical Name:
Carbamic acid, [1-[(phenylsulfonyl)methyl]-2-[(tetrahydro-2H-pyran-2-yl)oxy]ethyl]-, 1,1-dimethylethyl ester, (1S)- (9CI)
CAS Number:
116696-85-6
Molecular Formula:
C19H29NO6S
Molecular Weight:
399.5017
IUPAC Name:
tert-butyl (2S)-3-amino-2-(benzenesulfonylmethyl)-3-(oxan-2-yloxy)propanoate
InChI:
InChI=1S/C19H29NO6S/c1-19(2,3)26-18(21)15(17(20)25-16-11-7-8-12-24-16)13-27(22,23)14-9-5-4-6-10-14/h4-6,9-10,15-17H,7-8,11-13,20H2,1-3H3/t15-,16?,17?/m0/s1
InChI Key:
RILOVOJSWHFBIS-GTPINHCMSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](CS(=O)(=O)c1ccccc1)COC1CCCCO1
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
399.172g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.502g/mol
Monoisotopic Mass:
399.172g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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