(R)-2-((tert-Butoxycarbonyl)amino)-4-(methylthio)butanoic acid

Introduction

CAS No. :	5241-66-7	MDL No. :	MFCD00038256
Formula :	C10H19NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMUSLIHRIYOHEV-SSDOTTSWSA-N
M.W :	249.33	Pubchem ID :	111051
Synonyms :		Chemical Name :	(R)-2-((tert-Butoxycarbonyl)amino)-4-(methylthio)butanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.06
TPSA :	100.93 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.6 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-3.29
Solubility :	0.128 mg/ml ; 0.000513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	6.76 mg/ml ; 0.0271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

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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