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Isovaleryl-Val-Val-Sta-OEt

CAT: 0926-FI109930-01Size: 250 µgDry Ice: NoHazardous: No
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CAT#:0926-FI109930-01Size:250 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120849-36-7
MDL Number
MFCD00238290
Smiles
CCOC (=O) C[C@@H] ([C@H] (CC (C) C) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (C (C) C) NC (=O) CC (C) C) O
Molecular Formula
C25H47N3O6
Molecular Weight
485.66 g/mol
Controlled
No

Chemical Information

3-Hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
CAS Number120849-36-7
PubChem CID444340
IUPAC Nameethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
Molecular FormulaC25H47N3O6
Molecular Weight485.7
XLogP3.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count34
Formal Charge0
Complexity663
SMILES
CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1
InChIKey
SMVMSLPPAGGLDL-ZZTDLJEGSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
CAS: 120849-36-7
CID: 444340
Formula: C25H47N3O6
MW: 485.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.7
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass485.34648623
Monoisotopic Mass485.34648623
Topological Polar Surface Area134 Ų
Heavy Atom Count34
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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