2-((tert-Butoxycarbonyl)amino)-3-ethoxy-3-oxopropanoic acid

Introduction

CAS No. :	137401-45-7	MDL No. :	MFCD09835539
Formula :	C10H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLNKUZUBBRTYOA-UHFFFAOYSA-N
M.W :	247.25	Pubchem ID :	11011022
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.75
TPSA :	101.93 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	8.16 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.45 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	44.9 mg/ml ; 0.182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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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