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AB Pinaca 5-Pentanoic Acid

CAT: 0572-TRC-A109010-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A109010-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1630022-93-3
Synonyms
1H-Indazole-1-pentanoic acid, 3-[[[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino]carbonyl]-; 3-[[[(1S)-1-(Aminocarbonyl)-2-methylpropyl]amino]carbonyl]-1H-indazole-1-pentanoic acid; N-[(1S)-1-(Aminocarbonyl)-2-methylpropyl]-1-(4-carboxybutyl)-1H-indazole-3-carboxamide; AB-PINACA pentanoic acid metabolite; AB-PINACA 5-pentanoic acid metabolite; AB-PINACA 5-pentanoic acid; 5-[3-[(1-Carbamoyl-2-methyl-propyl)carbamoyl]indazol-1-yl]pentanoic acid; (S)-5-(3-((1-Amino-3-methyl-1-oxobutan-2-yl)carbamoyl)-1H-indazol-1-yl)pentanoic acid
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(C)[C@H](NC(=O)c1nn(CCCCC(=O)O)c2ccccc12)C(=O)N
Molecular Formula
C18 H24 N4 O4
Molecular Weight
360.41
InChI
InChI=1S/C18H24N4O4/c1-11(2)15(17(19)25)20-18(26)16-12-7-3-4-8-13(12)22(21-16)10-6-5-9-14(23)24/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H2,19,25)(H,20,26)(H,23,24)/t15-/m0/s1
Additionnal Information
IUPAC name: 5-[3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]pentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

AB Pinaca 5-Pentanoic Acid
CAS Number1630022-93-3
PubChem CID124519298
IUPAC Name5-[3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]pentanoic acid
Molecular FormulaC18H24N4O4
Molecular Weight360.4
XLogP1.6
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity525
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCC(=O)O
InChI
InChI=1S/C18H24N4O4/c1-11(2)15(17(19)25)20-18(26)16-12-7-3-4-8-13(12)22(21-16)10-6-5-9-14(23)24/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H2,19,25)(H,20,26)(H,23,24)/t15-/m0/s1
InChIKey
QNEBIXFSJOHXCK-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of AB Pinaca 5-Pentanoic Acid
CAS: 1630022-93-3
CID: 124519298
Formula: C18H24N4O4
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass360.17975526
Monoisotopic Mass360.17975526
Topological Polar Surface Area127 Ų
Heavy Atom Count26
Formal Charge0
Complexity525
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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