Boc-Ala-NMe(OMe)

Introduction

CAS No. :	87694-49-3	MDL No. :	MFCD00151859
Formula :	C10H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWQIGBOSLQHOBT-ZETCQYMHSA-N
M.W :	232.28	Pubchem ID :	11806530
Synonyms :	(S)-2-((tert-Butoxycarbonyl)amino)-N-methoxy-N-methylpropanamide;(S)-2-(tert-Butoxycarbonylamino)-N-methoxy-N-methylpropionamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.88
TPSA :	67.87 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	9.43 mg/ml ; 0.0406 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.79 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	19.5 mg/ml ; 0.0841 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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