Cbz-Asp(OtBu)-OH

Cbz-Asp(OtBu)-OH

Cat. No.: PI5545528

Product Details Other Identifiers Computed Properties
CAS 5545-52-8
Synonyms Z-Asp(OtBu)-OH
Purity 98%
Molecular Formula C16H21NO6
Linear Formula C6H5CH2OCONHCHCOOHCH2COOC(CH3)3
Molecular Weight 323.34
Molar Refractivity 82.24
Pubchem ID 111082
InChI Key HLSLRFBLVZUVIE-LBPRGKRZSA-N
MDL Number MFCD00042857
Hydrogen Bond Donor Count 2.0
Hydrogen Bond Acceptor Count 6.0
Rotatable Bond Count 10
Topological Polar Surface Area 101.93 Ų
Heavy Atom Count 23
Aromatic Heavy Atoms Number 6
Fraction Csp3 0.44
Log Po/w (iLOGP) 2.6
Log Po/w (XLOGP3) 1.88
Log Po/w (WLOGP) 1.95
Log Po/w (MLOGP) 1.59
Log Po/w (SILICOS-IT) 1.58
Consensus Log Po/w 1.92
GI Absorption High
BBB Permeant No
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor Yes
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.94 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 0.0
Bioavailability Score 0.56
PAINS 0.0 alert
Brenk 1.0 alert
Leadlikeness 1.0
Synthetic Accessibility 3.4

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