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(S, S) -Valifenalate

CAT: 0926-ILA15994-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-ILA15994-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
283159-94-4
Smiles
CC (C) C (C (=O) NC (CC (=O) OC) C1=CC=C (C=C1) Cl) NC (=O) OC (C) C
Molecular Formula
C19H27ClN2O5
Molecular Weight
398.9 g/mol
Controlled
No

Chemical Information

(S,S)-Valifenalate

L-(S)-valifenalate is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate.

CAS Number283159-94-4
PubChem CID23377346
IUPAC Namemethyl (3S)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
Molecular FormulaC19H27ClN2O5
Molecular Weight398.9
XLogP3.4
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity504
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
InChI
InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17-/m0/s1
InChIKey
DBXFMOWZRXXBRN-RDJZCZTQSA-N
Chemical Structure
2D Structure
2D structure of (S,S)-Valifenalate
CAS: 283159-94-4
CID: 23377346
Formula: C19H27ClN2O5
MW: 398.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.9
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass398.1608497
Monoisotopic Mass398.1608497
Topological Polar Surface Area93.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity504
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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Alternative Products

CatalogName
CS-T-87481Valifenalate
HY-17518R-01Valifenalate (Standard)
A21111-100Valifenalate 100mg
A21111-25Valifenalate 25mg
A21111-5Valifenalate 5mg
A21111-200Valifenalate 200mg
A21111-50Valifenalate 50mg
A21111-10Valifenalate 10mg
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