Ethyl 4-((tert-butoxycarbonyl)amino)-3-oxobutanoate

Introduction

CAS No. :	67706-68-7	MDL No. :	MFCD11616704
Formula :	C11H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFRFJFDLZKHOFX-UHFFFAOYSA-N
M.W :	245.27	Pubchem ID :	11128564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.99
TPSA :	81.7 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	8.89 mg/ml ; 0.0362 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	1.03 mg/ml ; 0.0042 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	2.05 mg/ml ; 0.00838 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine