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CAT: 0127-BUP09119-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09119-05Size:100 mg
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CAS Number
1351758-37-6
Purity
=98%
Smiles
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1

Chemical Information

(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide
CAS Number1351758-37-6
PubChem CID54754611
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide
Molecular FormulaC16H23NO4
Molecular Weight293.36
XLogP0.7
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity348
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)CC1=CC=CC=C1)O
InChI
InChI=1S/C16H23NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKey
PTVUGLNOPRZQEY-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of (2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide
CAS: 1351758-37-6
CID: 54754611
Formula: C16H23NO4
MW: 293.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.36
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass293.16270821
Monoisotopic Mass293.16270821
Topological Polar Surface Area86.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity348
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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