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MMAF intermediate 1

CAT: 0013-GTR19237703-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237703-01Size:50 mg
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Description
MMAFintermediate 1 is a key synthetic precursor to the tubulin polymerization inhibitor MMAF, a potent cytotoxin employed in antibody-drug conjugates (ADCs) . Its role is critical for producing payloads used in ADC research and development, including applications in both in vitro cytotoxicity assays and in vivo preclinical studies of targeted cancer therapies.
CAS Number
161485-82-1
Smiles
[C@H] ([C@H] (C (N[C@@H] (CC1=CC=CC=C1) C (OC) =O) =O) C) (OC) [C@]2 (N (C (OC (C) (C) C) =O) CCC2) [H]
Molecular Formula
C24H36N2O6
Molecular Weight
448.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

tert-Butyl (S)-2-((1R,2R)-1-methoxy-3-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CAS Number161485-82-1
PubChem CID86685729
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
Molecular FormulaC24H36N2O6
Molecular Weight448.6
XLogP3.3
Topological Polar Surface Area94.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity641
SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C24H36N2O6/c1-16(20(30-5)19-13-10-14-26(19)23(29)32-24(2,3)4)21(27)25-18(22(28)31-6)15-17-11-8-7-9-12-17/h7-9,11-12,16,18-20H,10,13-15H2,1-6H3,(H,25,27)/t16-,18+,19+,20-/m1/s1
InChIKey
RDNYSJATGQDZQN-BTHPGYMESA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl (S)-2-((1R,2R)-1-methoxy-3-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CAS: 161485-82-1
CID: 86685729
Formula: C24H36N2O6
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass448.25733687
Monoisotopic Mass448.25733687
Topological Polar Surface Area94.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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