(2S,3R)-Benzyl 2-amino-3-(benzyloxy)butanoate oxalate

Introduction

CAS No. :	15260-11-4	MDL No. :	MFCD02259508
Formula :	C20H23NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIAVXHHGVJCFKI-CVLQQERVSA-N
M.W :	389.40	Pubchem ID :	46856342
Synonyms :		Chemical Name :	(2S,3R)-Benzyl 2-amino-3-(benzyloxy)butanoate oxalate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.28
TPSA :	136.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	4.22 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	1.59 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.0021 mg/ml ; 0.0000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

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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