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CRL-42872 HCl

CAT: 0931-T31098LSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31098LSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
256385-24-7
Target
Others
Related Pathways
Others
Bioactivity
CRL-42872 HCl is a bioactive chemical.
Smiles
O=C1CN(CCN1CC(NC[C@H](NS(=O)(=O)C2=CC=CC=C2)C(O)=O)=O)C3=CC=C(C(=N)N)C=C3.Cl
Molecular Formula
C22H27ClN6O6S
Molecular Weight
539
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

L-Alanine, 3-(((4-(4-(aminoiminomethyl)phenyl)-2-oxo-1-piperazinyl)acetyl)amino)-N-(phenylsulfonyl)-, monohydrochloride
CAS Number256385-24-7
PubChem CID9958894
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid;hydrochloride
Molecular FormulaC22H27ClN6O6S
Molecular Weight539.0
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity893
SMILES
C1CN(C(=O)CN1C2=CC=C(C=C2)C(=N)N)CC(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C3=CC=CC=C3.Cl
InChI
InChI=1S/C22H26N6O6S.ClH/c23-21(24)15-6-8-16(9-7-15)27-10-11-28(20(30)14-27)13-19(29)25-12-18(22(31)32)26-35(33,34)17-4-2-1-3-5-17;/h1-9,18,26H,10-14H2,(H3,23,24)(H,25,29)(H,31,32);1H/t18-;/m0./s1
InChIKey
VRSAYSXUABZTBP-FERBBOLQSA-N
Chemical Structure
2D Structure
2D structure of L-Alanine, 3-(((4-(4-(aminoiminomethyl)phenyl)-2-oxo-1-piperazinyl)acetyl)amino)-N-(phenylsulfonyl)-, monohydrochloride
CAS: 256385-24-7
CID: 9958894
Formula: C22H27ClN6O6S
MW: 539.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass538.1401315
Monoisotopic Mass538.1401315
Topological Polar Surface Area194 Ų
Heavy Atom Count36
Formal Charge0
Complexity893
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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