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Melphalan Impurity 18

CAT: 1299-RM-M051218-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M051218-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93963-19-0
Synonyms
(S) -2- ((1-ethoxy-3- (4-nitrophenyl) -1-oxopropan-2-yl) carbamoyl) benzoic acid
Molecular Formula
C19H18N2O7
Molecular Weight
386.36
Target Alternative Name
Melphalan
Product Name Synonym
(S) -2- ((1-ethoxy-3- (4-nitrophenyl) -1-oxopropan-2-yl) carbamoyl) benzoic acid

Chemical Information

alpha-Ethyl N-(2-carboxybenzoyl)-4-nitro-3-phenyl-L-alaninate
CAS Number93963-19-0
PubChem CID44146131
IUPAC Name(2S)-2-[(2-carboxybenzoyl)amino]-2-[(4-nitrophenyl)methyl]butanoate
Molecular FormulaC19H17N2O7-
Molecular Weight385.3
XLogP3.5
Topological Polar Surface Area152
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge-1
Complexity604
SMILES
CC[C@](CC1=CC=C(C=C1)[N+](=O)[O-])(C(=O)[O-])NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C19H18N2O7/c1-2-19(18(25)26,11-12-7-9-13(10-8-12)21(27)28)20-16(22)14-5-3-4-6-15(14)17(23)24/h3-10H,2,11H2,1H3,(H,20,22)(H,23,24)(H,25,26)/p-1/t19-/m0/s1
InChIKey
KTTNTFLVZUIAQM-IBGZPJMESA-M
Chemical Structure
2D Structure
2D structure of alpha-Ethyl N-(2-carboxybenzoyl)-4-nitro-3-phenyl-L-alaninate
CAS: 93963-19-0
CID: 44146131
Formula: C19H17N2O7-
MW: 385.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.3
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass385.10357589
Monoisotopic Mass385.10357589
Topological Polar Surface Area152 Ų
Heavy Atom Count28
Formal Charge-1
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-M01309-01Melphalan Impurity 4
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