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PAB-Ala-Val-CO-C2-mal

CAT: 0013-GTR19281075-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281075-01Size:50 mg
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Description
PAB-Ala-Val-CO-C2-mal is a cleavable ADC linker used in the synthesis of ADCs (Antibody-Drug Conjugates) .
CAS Number
2279940-93-9
Smiles
N (C ([C@@H] (NC ([C@@H] (NC (CCN1C (=O) C=CC1=O) =O) C (C) C) =O) C) =O) C2=CC=C (CO) C=C2
Molecular Formula
C22H28N4O6
Molecular Weight
444.49
Notes
For research use only.

Chemical Information

BMP-Val-Ala-PAB-OH
CAS Number2279940-93-9
PubChem CID153352098
IUPAC Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
Molecular FormulaC22H28N4O6
Molecular Weight444.5
XLogP-0.1
Topological Polar Surface Area145
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity740
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)NC(=O)CCN2C(=O)C=CC2=O
InChI
InChI=1S/C22H28N4O6/c1-13(2)20(25-17(28)10-11-26-18(29)8-9-19(26)30)22(32)23-14(3)21(31)24-16-6-4-15(12-27)5-7-16/h4-9,13-14,20,27H,10-12H2,1-3H3,(H,23,32)(H,24,31)(H,25,28)/t14-,20-/m0/s1
InChIKey
NSHZSEBCOJNZHE-XOBRGWDASA-N
Chemical Structure
2D Structure
2D structure of BMP-Val-Ala-PAB-OH
CAS: 2279940-93-9
CID: 153352098
Formula: C22H28N4O6
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass444.20088463
Monoisotopic Mass444.20088463
Topological Polar Surface Area145 Ų
Heavy Atom Count32
Formal Charge0
Complexity740
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-147271-01Mal-PEG8-Val-Ala-PAB-Exatecan
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T81875-01Mal-amido-PEG8-Val-Ala-PAB-SG3200
T81871-01Mal-PEG8-Val-Ala-PAB-SB-743921
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