(2S,3R)-2-Acetamido-3-(tert-butoxy)butanoic acid

Introduction

CAS No. :	163277-80-3	MDL No. :	MFCD00236771
Formula :	C10H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTQQJUFULLOMEJ-SVRRBLITSA-N
M.W :	217.26	Pubchem ID :	7019614
Synonyms :		Chemical Name :	(2S,3R)-2-Acetamido-3-(tert-butoxy)butanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.08
TPSA :	75.63 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	18.6 mg/ml ; 0.0855 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.51 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	17.9 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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