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L-Isoleucine orlistat

CAT: 0926-XSB90275-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XSB90275-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1072902-75-0
Smiles
CCCCCCCCCCCC (CC1C (C (=O) O1) CCCCCC) OC (=O) C (C (C) CC) NC=O
Molecular Formula
C29H53NO5
Molecular Weight
495.7 g/mol
Controlled
No

Chemical Information

Isoleucine orlistat, L-
CAS Number1072902-75-0
PubChem CID25140641
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S,3S)-2-formamido-3-methylpentanoate
Molecular FormulaC29H53NO5
Molecular Weight495.7
XLogP10
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count23
Heavy Atom Count35
Formal Charge0
Complexity581
SMILES
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H]([C@@H](C)CC)NC=O
InChI
InChI=1S/C29H53NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t23-,24-,25-,26-,27-/m0/s1
InChIKey
CBHKWVNFZKJLIS-IRGGMKSGSA-N
Chemical Structure
2D Structure
2D structure of Isoleucine orlistat, L-
CAS: 1072902-75-0
CID: 25140641
Formula: C29H53NO5
MW: 495.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.7
XLogP310
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count23
Exact Mass495.39237379
Monoisotopic Mass495.39237379
Topological Polar Surface Area81.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5781791Isoleucine orlistat, L-
sc-488464L-Isoleucine Orlistat
TRC-V094330-50MGL-Valine Orlistat
sc-477917Orlistat L-Methionine
sc-4833335-Methyl-L-norleucine Orlistat Analogue
MBS6093394-01(2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity)
276504-01(2S,3R,5S) -5-[ (N-Formyl-L-leucyl) oxy]-2-hexyl-3-hydroxyhexadecanoic acid (orlistat impurity)
TRC-F700600-10MG(2S,3S,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity) (>80%)
TRC-F700610-0.5MGN-Formyl-L-leucine(1S)-1-[(2S,3S)-2-hydroxy-3-[(R)-1-phenylethylcarbomoyl)]nonyl]dodecyl Ester(Orlistat Impurity)
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