(2S,3R)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-hydroxybutanoate

Introduction

CAS No. :	33662-26-9	MDL No. :	MFCD11974981
Formula :	C16H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHOGXXUNJQGWOP-YPMHNXCESA-N
M.W :	309.36	Pubchem ID :	11098914
Synonyms :		Chemical Name :	(2S,3R)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-hydroxybutanoate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.63
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.606 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0885 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.142 mg/ml ; 0.00046 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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

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