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AKB48 N-Pentanoic Acid

CAT: 0572-TRC-A450120-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A450120-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1630022-94-4
Synonyms
1H-Indazole-1-pentanoic acid, 3-[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]-; 3-[(Tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]-1H-indazole-1-pentanoic acid; AKB48 N-pentanoic acid metabolite; AKB-48 N-pentanoic acid; 5-(3-(Adamantan-1-ylcarbamoyl)-1H-indazol-1-yl)pentanoic acid
Hazard Statement
No Data Available
Smiles
OC(=O)CCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c5ccccc15
Molecular Formula
C23 H29 N3 O3
Molecular Weight
395.495
InChI
InChI=1S/C23H29N3O3/c27-20(28)7-3-4-8-26-19-6-2-1-5-18(19)21(25-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,29)(H,27,28)
Additionnal Information
IUPAC name: 5-[3-(1-adamantylcarbamoyl)indazol-1-yl]pentanoic acid
Shipping Conditions
Room Temperature

Chemical Information

AKB48 N-Pentanoic Acid
CAS Number1630022-94-4
PubChem CID124518899
IUPAC Name5-[3-(1-adamantylcarbamoyl)indazol-1-yl]pentanoic acid
Molecular FormulaC23H29N3O3
Molecular Weight395.5
XLogP4
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity610
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCC(=O)O
InChI
InChI=1S/C23H29N3O3/c27-20(28)7-3-4-8-26-19-6-2-1-5-18(19)21(25-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,29)(H,27,28)
InChIKey
CMCIJYXHEYJYQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AKB48 N-Pentanoic Acid
CAS: 1630022-94-4
CID: 124518899
Formula: C23H29N3O3
MW: 395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass395.22089180
Monoisotopic Mass395.22089180
Topological Polar Surface Area84.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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