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Mc-Phe-Lys (Boc) -PAB

CAT: 0931-T89687-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89687-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
756487-18-0
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Mc-Phe-Lys (Boc) -PAB is an ADC linker.
Smiles
[C@H](CC1=CC=CC=C1)(C(N[C@H](C(NC2=CC=C(CO)C=C2)=O)CCCCNC(OC(C)(C)C)=O)=O)NC(CCCCCN3C(=O)C=CC3=O)=O
Molecular Formula
C37H49N5O8
Molecular Weight
691.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mc-Phe-Lys(Boc)-PAB
CAS Number756487-18-0
PubChem CID155908175
IUPAC Nametert-butyl N-[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
Molecular FormulaC37H49N5O8
Molecular Weight691.8
XLogP3
Topological Polar Surface Area183
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count21
Heavy Atom Count50
Formal Charge0
Complexity1150
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCCCCN3C(=O)C=CC3=O
InChI
InChI=1S/C37H49N5O8/c1-37(2,3)50-36(49)38-22-10-9-14-29(34(47)39-28-18-16-27(25-43)17-19-28)41-35(48)30(24-26-12-6-4-7-13-26)40-31(44)15-8-5-11-23-42-32(45)20-21-33(42)46/h4,6-7,12-13,16-21,29-30,43H,5,8-11,14-15,22-25H2,1-3H3,(H,38,49)(H,39,47)(H,40,44)(H,41,48)/t29-,30-/m0/s1
InChIKey
TUPIPBYBJMCLLM-KYJUHHDHSA-N
Chemical Structure
2D Structure
2D structure of Mc-Phe-Lys(Boc)-PAB
CAS: 756487-18-0
CID: 155908175
Formula: C37H49N5O8
MW: 691.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight691.8
XLogP33
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count21
Exact Mass691.35811354
Monoisotopic Mass691.35811354
Topological Polar Surface Area183 Ų
Heavy Atom Count50
Formal Charge0
Complexity1150
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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HY-W591438-01Mc-Phe-Lys (Boc) -PAB
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