(S)-2-((tert-Butoxycarbonyl)(methyl)amino)butanoic acid

Introduction

CAS No. :	101759-74-4	MDL No. :	MFCD17215563
Formula :	C10H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIXDRLIEARGEQY-ZETCQYMHSA-N
M.W :	217.26	Pubchem ID :	15689337
Synonyms :

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 :	1.0
Molar Refractivity :	56.56
TPSA :	66.84 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.3 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.65
Solubility :	0.491 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	40.9 mg/ml ; 0.188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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