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GNE-0439 5mg

CAT: 0628-A19138-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19138-5Size:5 mg
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CAS Number
1241902-40-8

Chemical Information

(4-(4-Propylcyclohexyl)benzoyl)-L-valine
CAS Number1241902-40-8
PubChem CID92138726
IUPAC Name(2S)-3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoic acid
Molecular FormulaC21H31NO3
Molecular Weight345.5
XLogP6
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity432
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C21H31NO3/c1-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)20(23)22-19(14(2)3)21(24)25/h10-16,19H,4-9H2,1-3H3,(H,22,23)(H,24,25)/t15?,16?,19-/m0/s1
InChIKey
SKMKUWKJBZSEJH-RJYAGPCLSA-N
Chemical Structure
2D Structure
2D structure of (4-(4-Propylcyclohexyl)benzoyl)-L-valine
CAS: 1241902-40-8
CID: 92138726
Formula: C21H31NO3
MW: 345.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.5
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass345.23039385
Monoisotopic Mass345.23039385
Topological Polar Surface Area66.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity432
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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