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1012059-96-9 | CarbaMic acid, N-[(1R)-3-(MethylaMino)-3-oxo-1-[(phenylthio)Methyl]propyl]-, phenylMethyl ester
CAS No: 1012059-96-9 Catalog No: AG0003Z1 MDL No:
Product Description
Catalog Number:
AG0003Z1
Chemical Name:
CarbaMic acid, N-[(1R)-3-(MethylaMino)-3-oxo-1-[(phenylthio)Methyl]propyl]-, phenylMethyl ester
CAS Number:
1012059-96-9
Molecular Formula:
C19H22N2O3S
Molecular Weight:
358.4546
IUPAC Name:
benzyl N-[(2R)-4-(methylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
InChI:
InChI=1S/C19H22N2O3S/c1-20-18(22)12-16(14-25-17-10-6-3-7-11-17)21-19(23)24-13-15-8-4-2-5-9-15/h2-11,16H,12-14H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChI Key:
SZHAODXIOMDRKE-MRXNPFEDSA-N
SMILES:
CNC(=O)C[C@@H](NC(=O)OCc1ccccc1)CSc1ccccc1
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
358.135g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
358.456g/mol
Monoisotopic Mass:
358.135g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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