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Melphalan dimer

CAT: 0926-NPD82443-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-NPD82443-01Size:0.5 mg
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CAS Number
2238824-43-4
Smiles
C1=CC (=CC=C1CC (C (=O) O) N) N (CCOC (=O) C (CC2=CC=C (C=C2) N (CCCl) CCCl) N) CCCl
Molecular Formula
C26H35Cl3N4O4
Molecular Weight
573.9 g/mol
Controlled
No

Chemical Information

Melphalan EP Impurity G
CAS Number2238824-43-4
PubChem CID100964444
IUPAC Name(2S)-2-amino-3-[4-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl-(2-chloroethyl)amino]phenyl]propanoic acid
Molecular FormulaC26H35Cl3N4O4
Molecular Weight573.9
XLogP1.6
Topological Polar Surface Area122
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Heavy Atom Count37
Formal Charge0
Complexity656
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCOC(=O)[C@H](CC2=CC=C(C=C2)N(CCCl)CCCl)N)CCCl
InChI
InChI=1S/C26H35Cl3N4O4/c27-9-12-32(13-10-28)21-5-3-20(4-6-21)18-24(31)26(36)37-16-15-33(14-11-29)22-7-1-19(2-8-22)17-23(30)25(34)35/h1-8,23-24H,9-18,30-31H2,(H,34,35)/t23-,24-/m0/s1
InChIKey
LOYDKXZNYSVXGI-ZEQRLZLVSA-N
Chemical Structure
2D Structure
2D structure of Melphalan EP Impurity G
CAS: 2238824-43-4
CID: 100964444
Formula: C26H35Cl3N4O4
MW: 573.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.9
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Exact Mass572.172389
Monoisotopic Mass572.172389
Topological Polar Surface Area122 Ų
Heavy Atom Count37
Formal Charge0
Complexity656
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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