(R)-4-((tert-Butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid

Introduction

CAS No. :	55227-00-4	MDL No. :	MFCD00076930
Formula :	C11H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAYAFKXUQMTLPL-SSDOTTSWSA-N
M.W :	261.27	Pubchem ID :	7018752
Synonyms :		Chemical Name :	(R)-4-((tert-Butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.56
TPSA :	101.93 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	12.2 mg/ml ; 0.0465 mol/l
Class :	Very soluble
Log S (Ali) :	-2.46
Solubility :	0.907 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	18.8 mg/ml ; 0.0719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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