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Difelikefalin Impurity 1

CAT: 1299-RM-D281001-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D281001-04Size:100 mg
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CAS Number
956242-62-9
Synonyms
(1- (L-valyl) piperidine-4-carbonyl) -L-phenylalanine
Molecular Formula
C20H29N3O4
Molecular Weight
375.47
Target Alternative Name
Difelikefalin
Product Name Synonym
(1- (L-valyl) piperidine-4-carbonyl) -L-phenylalanine

Chemical Information

Difelikefalin Impurity 1
CAS Number956242-62-9
PubChem CID7093299
IUPAC Name(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
Molecular FormulaC20H29N3O4
Molecular Weight375.5
XLogP-0.7
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity523
SMILES
CC(C)[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C20H29N3O4/c1-13(2)17(21)19(25)23-10-8-15(9-11-23)18(24)22-16(20(26)27)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
InChIKey
TZYBWZWNOMKULN-IRXDYDNUSA-N
Chemical Structure
2D Structure
2D structure of Difelikefalin Impurity 1
CAS: 956242-62-9
CID: 7093299
Formula: C20H29N3O4
MW: 375.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.5
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass375.21580641
Monoisotopic Mass375.21580641
Topological Polar Surface Area113 Ų
Heavy Atom Count27
Formal Charge0
Complexity523
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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