N-(tert-Butoxycarbonyl)-N-methyl-L-valine

Introduction

CAS No. :	45170-31-8	MDL No. :	MFCD00038760
Formula :	C11H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPUAXAVJMJDPDH-QMMMGPOBSA-N
M.W :	231.29	Pubchem ID :	7010608
Synonyms :	N-tert-Butoxycarbonyl-N-methyl-L-valine;N-tert-Butoxycarbonyl-N-methylvaline	Chemical Name :	N-(tert-Butoxycarbonyl)-N-methyl-L-valine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.37
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.52 mg/ml ; 0.00658 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.183 mg/ml ; 0.000789 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	40.6 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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