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Boc-Val-Cit-PAB

CAT: 0607-BA2482-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-BA2482-1000Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
870487-09-5
Form
A solid
Molecular Formula
C23H37N5O6
Molecular Weight
479.57
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Boc-Val-Cit-PABA
CAS Number870487-09-5
PubChem CID59841854
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC23H37N5O6
Molecular Weight479.6
XLogP1.1
Topological Polar Surface Area172
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count34
Formal Charge0
Complexity686
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H37N5O6/c1-14(2)18(28-22(33)34-23(3,4)5)20(31)27-17(7-6-12-25-21(24)32)19(30)26-16-10-8-15(13-29)9-11-16/h8-11,14,17-18,29H,6-7,12-13H2,1-5H3,(H,26,30)(H,27,31)(H,28,33)(H3,24,25,32)/t17-,18-/m0/s1
InChIKey
VYCVAPFXSOAOCL-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of Boc-Val-Cit-PABA
CAS: 870487-09-5
CID: 59841854
Formula: C23H37N5O6
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP31.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass479.27438392
Monoisotopic Mass479.27438392
Topological Polar Surface Area172 Ų
Heavy Atom Count34
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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