(S)-2,5-Dioxopyrrolidin-1-yl 2-(((benzyloxy)carbonyl)amino)-3-methylbutanoate

Introduction

CAS No. :	3496-11-5	MDL No. :	MFCD00053547
Formula :	C17H20N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFAOBGXYLNLLJE-HNNXBMFYSA-N
M.W :	348.35	Pubchem ID :	853556
Synonyms :	Z-Val-Osu	Chemical Name :	(S)-2,5-Dioxopyrrolidin-1-yl 2-(((benzyloxy)carbonyl)amino)-3-methylbutanoate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.34
TPSA :	102.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.63 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0869 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.179 mg/ml ; 0.000514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

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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