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CJ-463

CAT: 0013-GTR19210907-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210907-01Size:25 mg
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Description
CJ-463
CAS Number
600142-19-6
Field of Research
Metabolism Research
Smiles
C (NC ([C@@H] (NC ([C@H] (NS (CC1=CC=CC=C1) (=O) =O) CO) =O) CO) =O) C2=CC=C (C (=N) N) C=C2
Molecular Formula
C21H27N5O6S
Molecular Weight
477.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(Benzylsulfonyl)seryl-N~1~-{4-[(Z)-amino(imino)methyl]benzyl}serinamide
CAS Number600142-19-6
PubChem CID449051
IUPAC Name(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-3-hydroxypropanamide
Molecular FormulaC21H27N5O6S
Molecular Weight477.5
XLogP-1.3
Topological Polar Surface Area203
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity758
SMILES
C1=CC=C(C=C1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1
InChIKey
ZNOKJHWJKULOGM-ZWKOTPCHSA-N
Chemical Structure
2D Structure
2D structure of N-(Benzylsulfonyl)seryl-N~1~-{4-[(Z)-amino(imino)methyl]benzyl}serinamide
CAS: 600142-19-6
CID: 449051
Formula: C21H27N5O6S
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP3-1.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass477.16820477
Monoisotopic Mass477.16820477
Topological Polar Surface Area203 Ų
Heavy Atom Count33
Formal Charge0
Complexity758
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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