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Dansyl-DL-aspartic Acid

CAT: 0572-TRC-D181930-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D181930-500MGSize:500 mg
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CAS Number
42808-07-1
Hazard Statement
No Data Available
Smiles
CN(C)c1cccc2c(cccc12)S(=O)(=O)NC(CC(=O)O)C(=O)O
Molecular Formula
C16 H18 N2 O6 S
Molecular Weight
366.389
InChI
InChI=1S/C16H18N2O6S/c1-18(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)17-12(16(21)22)9-15(19)20/h3-8,12,17H,9H2,1-2H3,(H,19,20)(H,21,22)
Additionnal Information
IUPAC name: 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanedioic acid
Shipping Conditions
Room Temperature

Chemical Information

Dansyl-DL-aspartic acid
CAS Number42808-07-1
PubChem CID536711
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanedioic acid
Molecular FormulaC16H18N2O6S
Molecular Weight366.4
XLogP1.5
Topological Polar Surface Area132
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity600
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CC(=O)O)C(=O)O
InChI
InChI=1S/C16H18N2O6S/c1-18(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)17-12(16(21)22)9-15(19)20/h3-8,12,17H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
DHOZTIJMCYMTMJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dansyl-DL-aspartic acid
CAS: 42808-07-1
CID: 536711
Formula: C16H18N2O6S
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass366.08855747
Monoisotopic Mass366.08855747
Topological Polar Surface Area132 Ų
Heavy Atom Count25
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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