(S)-4-(Benzyloxy)-3-((tert-butoxycarbonyl)amino)butanoic acid

Introduction

CAS No. :	718608-08-3	MDL No. :	MFCD08282798
Formula :	C16H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNSXKDBZQDOLAL-ZDUSSCGKSA-N
M.W :	309.36	Pubchem ID :	17999365
Synonyms :		Chemical Name :	(S)-4-(Benzyloxy)-3-((tert-butoxycarbonyl)amino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.04
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.08 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.177 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0603 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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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