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BOP

CAT: 0013-GTR19198008-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198008-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BOP is a small molecule antagonist of the α4β1 and α9β1 integrins. It potently and rapidly mobilizes long-term, multi-lineage reconstituting hematopoietic stem cells (HSCs) from the bone marrow into peripheral blood. This makes it a valuable research tool for studying stem cell biology, transplantation protocols, and hematopoiesis in both in vitro and in vivo experimental models.
CAS Number
217453-20-8
Smiles
S (=O) (=O) (N1[C@H] (C (N[C@@H] (CC2=CC=C (OC (=O) N3CCCC3) C=C2) C (O) =O) =O) CCC1) C4=CC=CC=C4
Molecular Formula
C25H29N3O7S
Molecular Weight
515.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-((pyrrolidine-1-carbonyl)oxy)phenyl)propanoic acid
CAS Number217453-20-8
PubChem CID10301396
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
Molecular FormulaC25H29N3O7S
Molecular Weight515.6
XLogP2.8
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity886
SMILES
C1CCN(C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H29N3O7S/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
InChIKey
MGKZYWCSUHALDJ-VXKWHMMOSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-((pyrrolidine-1-carbonyl)oxy)phenyl)propanoic acid
CAS: 217453-20-8
CID: 10301396
Formula: C25H29N3O7S
MW: 515.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.6
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass515.17262145
Monoisotopic Mass515.17262145
Topological Polar Surface Area142 Ų
Heavy Atom Count36
Formal Charge0
Complexity886
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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