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120005-55-2 | 3-Oxazolidinecarboxylic acid, 2,2-dimethyl-4-(1-oxo-2-hexadecyn-1-yl)-, 1,1-dimethylethyl ester, (4S)-
CAS No: 120005-55-2 Catalog No: AG000Q2V MDL No:MFCD18428021
Product Description
Catalog Number:
AG000Q2V
Chemical Name:
3-Oxazolidinecarboxylic acid, 2,2-dimethyl-4-(1-oxo-2-hexadecyn-1-yl)-, 1,1-dimethylethyl ester, (4S)-
CAS Number:
120005-55-2
Molecular Formula:
C26H45NO4
Molecular Weight:
435.6398
MDL Number:
MFCD18428021
IUPAC Name:
tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
InChI:
InChI=1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1
InChI Key:
YGBSGZPIDCXNEH-QFIPXVFZSA-N
SMILES:
CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
435.335g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
435.649g/mol
Monoisotopic Mass:
435.335g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.6
Literature
| Title | Journal |
|---|---|
| Synthesis and evaluation of sphingosine analogues as inhibitors of sphingosine kinases. | Journal of medicinal chemistry 20090625 |
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