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1212136-21-4 | (2S)-4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid
CAS No: 1212136-21-4 Catalog No: AG01B5V5 MDL No:MFCD11868498
Product Description
Catalog Number:
AG01B5V5
Chemical Name:
(2S)-4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid
CAS Number:
1212136-21-4
Molecular Formula:
C13H15NO3S
Molecular Weight:
265.3281
MDL Number:
MFCD11868498
IUPAC Name:
(2S)-4-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
InChI:
InChI=1S/C13H15NO3S/c1-8(2)7-10(13(16)17)14-12(15)9-5-3-4-6-11(9)18-14/h3-6,8,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChI Key:
WTOCONRTVKSQIG-JTQLQIEISA-N
SMILES:
CC(C[C@H](n1sc2c(c1=O)cccc2)C(=O)O)C
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
265.077g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
265.327g/mol
Monoisotopic Mass:
265.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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