(S)-tert-Butyl 2-amino-3-(tert-butoxy)propanoate

Introduction

CAS No. :	48067-24-9	MDL No. :	MFCD00080900
Formula :	C11H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCCSSBZYBJTLHZ-QMMMGPOBSA-N
M.W :	217.31	Pubchem ID :	6993439
Synonyms :		Chemical Name :	(S)-tert-Butyl 2-amino-3-(tert-butoxy)propanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.14
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	7.55 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.47 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	3.2 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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