(S)-Ethyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate

Introduction

CAS No. :	84787-81-5	MDL No. :	MFCD15141969
Formula :	C11H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTFVCKXWOYFEPQ-ZETCQYMHSA-N
M.W :	260.29	Pubchem ID :	13819304
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.7
TPSA :	107.72 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	31.1 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	3.15 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	11.4 mg/ml ; 0.0438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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

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