(2S,3S)-2-((tert-Butoxycarbonyl)(methyl)amino)-3-methylpentanoic acid

Introduction

CAS No. :	52498-32-5	MDL No. :	MFCD00066105
Formula :	C12H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTBIAUMDQYXOFG-IUCAKERBSA-N
M.W :	245.32	Pubchem ID :	7017970
Synonyms :	Boc-N-Me-Ile-OH	Chemical Name :	(2S,3S)-2-((tert-Butoxycarbonyl)(methyl)amino)-3-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.18
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.912 mg/ml ; 0.00372 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0819 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	17.0 mg/ml ; 0.0692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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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