H-Glu(OtBu)-OH

Introduction

CAS No. :	2419-56-9	MDL No. :	MFCD00038580
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIOAKXPMBIZAHL-LURJTMIESA-N
M.W :	203.24	Pubchem ID :	7010573
Synonyms :	(S)-2-Amino-5-(tert-butoxy)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.18
TPSA :	89.62 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-2.38
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.8
Solubility :	1270.0 mg/ml ; 6.24 mol/l
Class :	Highly soluble
Log S (Ali) :	1.04
Solubility :	2210.0 mg/ml ; 10.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	44.7 mg/ml ; 0.22 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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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