ethyl 2-((tert-Butoxycarbonyl)amino)acetate

Introduction

CAS No. :	14719-37-0	MDL No. :	MFCD05663720
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNIBHMMDDXGDNR-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	357729
Synonyms :	Ethyl (tert-Butoxycarbonyl)glycinate	Chemical Name :	ethyl 2-((tert-Butoxycarbonyl)amino)acetate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.18
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.97 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.36 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.85 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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