(R)-2-((tert-Butoxycarbonyl)amino)-3-(tert-butylthio)propanoic acid

Introduction

CAS No. :	56976-06-8	MDL No. :	MFCD00076918
Formula :	C12H23NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGARKMDCQCLMCS-QMMMGPOBSA-N
M.W :	277.38	Pubchem ID :	11288930
Synonyms :		Chemical Name :	(R)-2-((tert-Butoxycarbonyl)amino)-3-(tert-butylthio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.71
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.08 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0316 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.92 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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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