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827301-54-2 | L-Isoleucine, L-seryl-L-tyrosyl-L-valyl-L-methionyl-
CAS No: 827301-54-2 Catalog No: AG0050SO MDL No:
Product Description
Catalog Number:
AG0050SO
Chemical Name:
L-Isoleucine, L-seryl-L-tyrosyl-L-valyl-L-methionyl-
CAS Number:
827301-54-2
Molecular Formula:
C28H45N5O8S
Molecular Weight:
611.7506
IUPAC Name:
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
InChI:
InChI=1S/C28H45N5O8S/c1-6-16(4)23(28(40)41)33-25(37)20(11-12-42-5)30-27(39)22(15(2)3)32-26(38)21(31-24(36)19(29)14-34)13-17-7-9-18(35)10-8-17/h7-10,15-16,19-23,34-35H,6,11-14,29H2,1-5H3,(H,30,39)(H,31,36)(H,32,38)(H,33,37)(H,40,41)/t16-,19-,20-,21-,22-,23-/m0/s1
InChI Key:
QWZKIOMEGIHDID-HIOPTLFOSA-N
SMILES:
CSCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)N
Properties
Complexity:
900
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
611.299g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
611.755g/mol
Monoisotopic Mass:
611.299g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
246A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
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