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L-DOPA Isopropyl Ester

CAT: 0024-sc-496314Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-496314Size:1 g
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CAS Number
110301-07-0

Chemical Information

Levodopa isopropyl ester
CAS Number110301-07-0
PubChem CID84018
IUPAC Namepropan-2-yl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
Molecular FormulaC12H17NO4
Molecular Weight239.27
XLogP0.6
Topological Polar Surface Area92.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity257
SMILES
CC(C)OC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N
InChI
InChI=1S/C12H17NO4/c1-7(2)17-12(16)9(13)5-8-3-4-10(14)11(15)6-8/h3-4,6-7,9,14-15H,5,13H2,1-2H3/t9-/m0/s1
InChIKey
QALMBBJHULTYQU-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Levodopa isopropyl ester
CAS: 110301-07-0
CID: 84018
Formula: C12H17NO4
MW: 239.27
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight239.27
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass239.11575802
Monoisotopic Mass239.11575802
Topological Polar Surface Area92.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity257
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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