201217-86-9 (2R,3S)-3-(tert-Butoxy)-2-((tert-butoxycarbonyl)amino)butanoic acid

Introduction

CAS No. :	201217-86-9	MDL No. :	MFCD00236876
Formula :	C13H25NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKRXXARJBFBMCE-DTWKUNHWSA-N
M.W :	275.34	Pubchem ID :	7019686
Synonyms :		Chemical Name :	(2R,3S)-3-(tert-Butoxy)-2-((tert-butoxycarbonyl)amino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.01
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.85 mg/ml ; 0.00673 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.161 mg/ml ; 0.000586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	6.31 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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