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127423-28-3 | L-Proline, 4-[[(4-methoxyphenyl)methyl]thio]-1-methyl-, (4S)-
CAS No: 127423-28-3 Catalog No: AG000X2X MDL No:
Product Description
Catalog Number:
AG000X2X
Chemical Name:
L-Proline, 4-[[(4-methoxyphenyl)methyl]thio]-1-methyl-, (4S)-
CAS Number:
127423-28-3
Molecular Formula:
C14H19NO3S
Molecular Weight:
281.3706
IUPAC Name:
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C14H19NO3S/c1-15-8-12(7-13(15)14(16)17)19-9-10-3-5-11(18-2)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
InChI Key:
BANNWXSWIYMOGM-STQMWFEESA-N
SMILES:
COc1ccc(cc1)CS[C@@H]1CN([C@@H](C1)C(=O)O)C
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
281.109g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.37g/mol
Monoisotopic Mass:
281.109g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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