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Boc-Val-Ala-PAB

CAT: 0607-BA2488-5000Size: 5 gDry Ice: NoHazardous: No
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CAT#:0607-BA2488-5000Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1884577-99-4
Form
A solid
Molecular Formula
C20H31N3O5
Molecular Weight
393.48
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Boc-Val-Ala-PAB
CAS Number1884577-99-4
PubChem CID100029289
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC20H31N3O5
Molecular Weight393.5
XLogP2.1
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity536
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H31N3O5/c1-12(2)16(23-19(27)28-20(4,5)6)18(26)21-13(3)17(25)22-15-9-7-14(11-24)8-10-15/h7-10,12-13,16,24H,11H2,1-6H3,(H,21,26)(H,22,25)(H,23,27)/t13-,16-/m0/s1
InChIKey
AWZITSKTOAURSJ-BBRMVZONSA-N
Chemical Structure
2D Structure
2D structure of Boc-Val-Ala-PAB
CAS: 1884577-99-4
CID: 100029289
Formula: C20H31N3O5
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass393.22637110
Monoisotopic Mass393.22637110
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity536
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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