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675108-63-1

675108-63-1 | L-Threonine, L-cysteinyl-L-seryl-L-phenylalanyl-L-lysyl-L-valyl-

CAS No: 675108-63-1 Catalog No: AG006G3P MDL No:

Product Description

Catalog Number:
AG006G3P
Chemical Name:
L-Threonine, L-cysteinyl-L-seryl-L-phenylalanyl-L-lysyl-L-valyl-
CAS Number:
675108-63-1
Molecular Formula:
C30H49N7O9S
Molecular Weight:
683.8166
IUPAC Name:
(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
InChI:
InChI=1S/C30H49N7O9S/c1-16(2)23(29(44)37-24(17(3)39)30(45)46)36-26(41)20(11-7-8-12-31)33-27(42)21(13-18-9-5-4-6-10-18)34-28(43)22(14-38)35-25(40)19(32)15-47/h4-6,9-10,16-17,19-24,38-39,47H,7-8,11-15,31-32H2,1-3H3,(H,33,42)(H,34,43)(H,35,40)(H,36,41)(H,37,44)(H,45,46)/t17-,19+,20+,21+,22+,23+,24+/m1/s1
InChI Key:
CQIGGYMTZJBOET-OIEMOICNSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CS)N)CO

Properties

Complexity:
1050  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
683.331g/mol
Formal Charge:
0
Heavy Atom Count:
47  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
11  
Isotope Atom Count:
0
Molecular Weight:
683.822g/mol
Monoisotopic Mass:
683.331g/mol
Rotatable Bond Count:
21  
Topological Polar Surface Area:
276A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.5  

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