(2R,3R)-3-((S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid

Introduction

CAS No. :	120205-50-7	MDL No. :	MFCD18157735
Formula :	C14H25NO5	Boiling Point :	-
Linear Structure Formula :	C9H17NO3C5H8O2	InChI Key :	LNEHHTWYEBGHBY-OUAUKWLOSA-N
M.W :	287.35	Pubchem ID :	11033491
Synonyms :		Chemical Name :	(2R,3R)-3-((S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.68
TPSA :	76.07 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.82 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.396 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	30.4 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.85

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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