(S)-Methyl 2-amino-4-((tert-butoxycarbonyl)amino)butanoate hydrochloride

Introduction

CAS No. :	3350-15-0	MDL No. :	MFCD00798680
Formula :	C10H21ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XETISTBVDHNRBD-FJXQXJEOSA-N
M.W :	268.74	Pubchem ID :	24874078
Synonyms :		Chemical Name :	(S)-Methyl 2-amino-4-((tert-butoxycarbonyl)amino)butanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.66
TPSA :	90.65 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.73 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (Ali) :	-2.6
Solubility :	0.681 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	10.3 mg/ml ; 0.0385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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