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CAT: 0572-TRC-M225170-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M225170-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
77102-28-4
Synonyms
3-[[2-[(Aminoiminomethyl)amino]ethyl]thio]-2-(mercaptomethyl)propanoic Acid; (±)-2-(Mercaptomethyl)-3-(guanidinoethylthio)propionic Acid; DL-2-(Mercaptomethyl)-3-(guanidinoethyl)thiopropanoic Acid; MERGETPA; Plummer's Carboxypeptidase Inhibitor;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
NC(=N)NCCSCC(CS)C(=O)O
Molecular Formula
C7 H15 N3 O2 S2
Molecular Weight
237.34
InChI
InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
Additionnal Information
IUPAC name: 2-(2-guanidinoethylsulfanylmethyl)-3-sulfanyl-propanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-((2-((Aminoiminomethyl)amino)ethyl)thio)-2-(mercaptomethyl)propanoic acid

RN given refers to (+-)-isomer; structure given in first source

CAS Number77102-28-4
PubChem CID123726
IUPAC Name2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-sulfanylpropanoic acid
Molecular FormulaC7H15N3O2S2
Molecular Weight237.3
XLogP-0.9
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count14
Formal Charge0
Complexity207
SMILES
C(CSCC(CS)C(=O)O)N=C(N)N
InChI
InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChIKey
AKPKWZRKZOAAAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-((2-((Aminoiminomethyl)amino)ethyl)thio)-2-(mercaptomethyl)propanoic acid
CAS: 77102-28-4
CID: 123726
Formula: C7H15N3O2S2
MW: 237.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight237.3
XLogP3-0.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass237.06056908
Monoisotopic Mass237.06056908
Topological Polar Surface Area128 Ų
Heavy Atom Count14
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA7216-10Mergetpa

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