(S)-2-(((Benzyloxy)carbonyl)amino)-4-((tert-butoxycarbonyl)amino)butanoic acid

Introduction

CAS No. :	49855-91-6	MDL No. :	MFCD01632076
Formula :	C17H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONDKXCQPYFHZPA-ZDUSSCGKSA-N
M.W :	352.38	Pubchem ID :	7019789
Synonyms :		Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-4-((tert-butoxycarbonyl)amino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.24
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.623 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0247 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0728 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

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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