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14510-10-2 | L-Cysteine, N-acetyl-S-(2-hydroxy-2-phenylethyl)-
CAS No: 14510-10-2 Catalog No: AG001KKA MDL No:
Product Description
Catalog Number:
AG001KKA
Chemical Name:
L-Cysteine, N-acetyl-S-(2-hydroxy-2-phenylethyl)-
CAS Number:
14510-10-2
Molecular Formula:
C13H17NO4S
Molecular Weight:
283.3434
IUPAC Name:
(2R)-2-acetamido-3-(2-hydroxy-2-phenylethyl)sulfanylpropanoic acid
InChI:
InChI=1S/C13H17NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11-12,16H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-,12?/m0/s1
InChI Key:
BHIBBNPGNZPUFZ-PXYINDEMSA-N
SMILES:
OC(c1ccccc1)CSC[C@@H](C(=O)O)NC(=O)C
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
283.088g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
283.342g/mol
Monoisotopic Mass:
283.088g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Accurate quantification of mercapturic acids of styrene (PHEMAs) in human urine with direct sample injection using automated column-switching high-performance liquid chromatography coupled with tandem mass spectrometry. | Analytical and bioanalytical chemistry 20100801 |
| [Excretion kinetics of phenylhydroxyethyl mercapturic acids (PHEMAs), ethanol consumption, and chronic exposure to styrene: preliminary data on humans]. | Giornale italiano di medicina del lavoro ed ergonomia 20040101 |
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