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SS-Amyloid (31-35)

CAT: 0127-BUP02537-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02537-01Size:5 mg
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CAS Number
149385-65-9
Synonyms
SS-Amyloid 31-35 (TFA), ß-Amyloid 31-35
Purity
=98%
Smiles
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(O)=O

Chemical Information

H-Ile-ile-gly-leu-met-OH
CAS Number149385-65-9
PubChem CID10816380
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular FormulaC25H47N5O6S
Molecular Weight545.7
XLogP-1.1
Topological Polar Surface Area205
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Heavy Atom Count37
Formal Charge0
Complexity766
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)N
InChI
InChI=1S/C25H47N5O6S/c1-8-15(5)20(26)23(33)30-21(16(6)9-2)24(34)27-13-19(31)28-18(12-14(3)4)22(32)29-17(25(35)36)10-11-37-7/h14-18,20-21H,8-13,26H2,1-7H3,(H,27,34)(H,28,31)(H,29,32)(H,30,33)(H,35,36)/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKey
ZMDGLWRNBGRYQB-ZKHIMWLXSA-N
Chemical Structure
2D Structure
2D structure of H-Ile-ile-gly-leu-met-OH
CAS: 149385-65-9
CID: 10816380
Formula: C25H47N5O6S
MW: 545.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight545.7
XLogP3-1.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Exact Mass545.32470541
Monoisotopic Mass545.32470541
Topological Polar Surface Area205 Ų
Heavy Atom Count37
Formal Charge0
Complexity766
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes