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BITC-SG

CAT: 0013-GTR19199440-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199440-02Size:50 mg
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Description
BITC-SG
CAS Number
62959-30-2
Field of Research
Metabolism Research
Smiles
[C@@H] (CSC (NCC1=CC=CC=C1) =S) (NC (CC[C@@H] (C (O) =O) N) =O) C (NCC (O) =O) =O
Molecular Formula
C18H24N4O6S2
Molecular Weight
456.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bitc-SG
CAS Number62959-30-2
PubChem CID129716893
IUPAC Name(2S)-2-amino-5-[[(2R)-3-(benzylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC18H24N4O6S2
Molecular Weight456.5
XLogP-2.4
Topological Polar Surface Area228
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count30
Formal Charge0
Complexity628
SMILES
C1=CC=C(C=C1)CNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H24N4O6S2/c19-12(17(27)28)6-7-14(23)22-13(16(26)20-9-15(24)25)10-30-18(29)21-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)/t12-,13-/m0/s1
InChIKey
MGUPJNNTVYXHBZ-STQMWFEESA-N
Chemical Structure
2D Structure
2D structure of Bitc-SG
CAS: 62959-30-2
CID: 129716893
Formula: C18H24N4O6S2
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP3-2.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass456.11372685
Monoisotopic Mass456.11372685
Topological Polar Surface Area228 Ų
Heavy Atom Count30
Formal Charge0
Complexity628
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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