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Boc-Pen (NPys)-OH

CAT: 0572-TRC-B285405-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B285405-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
250375-03-2
Hazard Statement
No Data Available
Smiles
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)SSc1ncccc1[N+](=O)[O-]
Molecular Formula
C15 H21 N3 O6 S2
Molecular Weight
403.474
InChI
InChI=1S/C15H21N3O6S2/c1-14(2,3)24-13(21)17-10(12(19)20)15(4,5)26-25-11-9(18(22)23)7-6-8-16-11/h6-8,10H,1-5H3,(H,17,21)(H,19,20)/t10-/m1/s1
Additionnal Information
IUPAC name: (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]butanoic acid
Shipping Conditions
Room Temperature

Chemical Information

Boc-Pen (NPys)-OH
CAS Number250375-03-2
PubChem CID92178667
IUPAC Name(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]butanoic acid
Molecular FormulaC15H21N3O6S2
Molecular Weight403.5
XLogP2.5
Topological Polar Surface Area185
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity532
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)SSC1=C(C=CC=N1)[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O6S2/c1-14(2,3)24-13(21)17-10(12(19)20)15(4,5)26-25-11-9(18(22)23)7-6-8-16-11/h6-8,10H,1-5H3,(H,17,21)(H,19,20)/t10-/m1/s1
InChIKey
KBMFCGVAENSRSY-SNVBAGLBSA-N
Chemical Structure
2D Structure
2D structure of Boc-Pen (NPys)-OH
CAS: 250375-03-2
CID: 92178667
Formula: C15H21N3O6S2
MW: 403.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass403.08717775
Monoisotopic Mass403.08717775
Topological Polar Surface Area185 Ų
Heavy Atom Count26
Formal Charge0
Complexity532
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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