(R)-2-((tert-Butoxycarbonyl)amino)-3-mercaptopropanoic acid

Introduction

CAS No. :	20887-95-0	MDL No. :	MFCD00065565
Formula :	C8H15NO4S	Boiling Point :	-
Linear Structure Formula :	HSCH2CH(COOH)NHCOOC(CH3)3	InChI Key :	ATVFTGTXIUDKIZ-YFKPBYRVSA-N
M.W :	221.27	Pubchem ID :	152319
Synonyms :		Chemical Name :	(R)-2-((tert-Butoxycarbonyl)amino)-3-mercaptopropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.78
TPSA :	114.43 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	9.85 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-2.84
Solubility :	0.323 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	37.0 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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