(S)-Di-tert-butyl 2-aminosuccinate hydrochloride

Introduction

CAS No. :	1791-13-5	MDL No. :	MFCD00034851
Formula :	C12H24ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVLZIMQSYQDAHB-QRPNPIFTSA-N
M.W :	281.78	Pubchem ID :	13768146
Synonyms :	H-Asp(OtBu)-OtBu.HCl	Chemical Name :	(S)-Di-tert-butyl 2-aminosuccinate hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.12
TPSA :	78.62 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.49 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.223 mg/ml ; 0.000792 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.68 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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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