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126478-70-4 | 2H-Isoindole-2-acetic acid, 1-[[2-(acetylamino)-2-carboxyethyl]thio]-α-(1-methylethyl)-, [R-(R*,R*)]- (9CI)
CAS No: 126478-70-4 Catalog No: AG000STZ MDL No:
Product Description
Catalog Number:
AG000STZ
Chemical Name:
2H-Isoindole-2-acetic acid, 1-[[2-(acetylamino)-2-carboxyethyl]thio]-α-(1-methylethyl)-, [R-(R*,R*)]- (9CI)
CAS Number:
126478-70-4
Molecular Formula:
C18H22N2O5S
Molecular Weight:
378.4427
IUPAC Name:
(2R)-2-[1-[(2R)-2-acetamido-2-carboxyethyl]sulfanylisoindol-2-yl]-3-methylbutanoic acid
InChI:
InChI=1S/C18H22N2O5S/c1-10(2)15(18(24)25)20-8-12-6-4-5-7-13(12)16(20)26-9-14(17(22)23)19-11(3)21/h4-8,10,14-15H,9H2,1-3H3,(H,19,21)(H,22,23)(H,24,25)/t14-,15+/m0/s1
InChI Key:
DLQUETFHQQTKAC-LSDHHAIUSA-N
SMILES:
CC(=O)N[C@H](C(=O)O)CSc1n(cc2c1cccc2)[C@@H](C(=O)O)C(C)C
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
378.125g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
378.443g/mol
Monoisotopic Mass:
378.125g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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