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823803-07-2 | L-Asparagine, N-[[(triphenylmethyl)thio]acetyl]-L-valyl-
CAS No: 823803-07-2 Catalog No: AG005391 MDL No:
Product Description
Catalog Number:
AG005391
Chemical Name:
L-Asparagine, N-[[(triphenylmethyl)thio]acetyl]-L-valyl-
CAS Number:
823803-07-2
Molecular Formula:
C30H33N3O5S
Molecular Weight:
547.6651
IUPAC Name:
(2S)-4-amino-2-[[(2S)-3-methyl-2-[(2-tritylsulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C30H33N3O5S/c1-20(2)27(28(36)32-24(29(37)38)18-25(31)34)33-26(35)19-39-30(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24,27H,18-19H2,1-2H3,(H2,31,34)(H,32,36)(H,33,35)(H,37,38)/t24-,27-/m0/s1
InChI Key:
PZLCOVYIYFNONO-IGKIAQTJSA-N
SMILES:
CC([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
547.214g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
547.67g/mol
Monoisotopic Mass:
547.214g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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