(2S,3S)-2-(((Benzyloxy)carbonyl)(methyl)amino)-3-methylpentanoic acid

Introduction

CAS No. :	42417-66-3	MDL No. :	MFCD00235876
Formula :	C15H21NO4	Boiling Point :	-
Linear Structure Formula :	C4H9CHCO2HNH2CH2CO2C7H6	InChI Key :	QUMDFJSXQJTNDA-AAEUAGOBSA-N
M.W :	279.33	Pubchem ID :	7019518
Synonyms :		Chemical Name :	(2S,3S)-2-(((Benzyloxy)carbonyl)(methyl)amino)-3-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.21
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.213 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0276 mg/ml ; 0.0000987 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.383 mg/ml ; 0.00137 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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