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LPA2 antagonist 2

CAT: 0127-BUP05622-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05622-01Size:5 mg
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CAS Number
36840-10-5
Purity
=95%
Smiles
O=C(O)C=CC(=O)NC=1C=CC(=CC1)C2=CC=C(C=C2)NC(=O)C=CC(=O)O

Chemical Information

E,E-3-[4'-(3-Carboxy-acryloylamino)-biphenyl-4-ylcarbamoyl]-acrylic acid
CAS Number36840-10-5
PubChem CID1105689
IUPAC Name(E)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoic acid
Molecular FormulaC20H16N2O6
Molecular Weight380.3
XLogP1.4
Topological Polar Surface Area133
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity585
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)NC(=O)/C=C/C(=O)O)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9+,12-10+
InChIKey
FTLRWRKPUWMOMS-WGDLNXRISA-N
Chemical Structure
2D Structure
2D structure of E,E-3-[4'-(3-Carboxy-acryloylamino)-biphenyl-4-ylcarbamoyl]-acrylic acid
CAS: 36840-10-5
CID: 1105689
Formula: C20H16N2O6
MW: 380.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.3
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass380.10083623
Monoisotopic Mass380.10083623
Topological Polar Surface Area133 Ų
Heavy Atom Count28
Formal Charge0
Complexity585
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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