(R)-3-((tert-Butoxycarbonyl)amino)-5-(methylthio)pentanoic acid

Introduction

CAS No. :	244251-20-5	MDL No. :	MFCD01862845
Formula :	C11H21NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBFKPNZCUUZRLA-QMMMGPOBSA-N
M.W :	263.35	Pubchem ID :	16211045
Synonyms :		Chemical Name :	(R)-3-((tert-Butoxycarbonyl)amino)-5-(methylthio)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.87
TPSA :	100.93 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.95 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-3.23
Solubility :	0.156 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.83 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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