(2S,3R)-tert-Butyl 2-amino-3-(tert-butoxy)butanoate

Introduction

CAS No. :	5854-78-4	MDL No. :	MFCD00077109
Formula :	C12H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPDIUNOGUIAFLV-BDAKNGLRSA-N
M.W :	231.33	Pubchem ID :	7018832
Synonyms :	O-tert-Butylthreoninetert-butyl ester	Chemical Name :	(2S,3R)-tert-Butyl 2-amino-3-(tert-butoxy)butanoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.95
TPSA :	61.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.53 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.943 mg/ml ; 0.00407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.17 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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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