(S)-tert-Butyl (1-(methoxy(methyl)amino)-3-methyl-1-oxobutan-2-yl)carbamate

Introduction

CAS No. :	87694-52-8	MDL No. :	MFCD00151897
Formula :	C12H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRBFCGUIFHFYQK-VIFPVBQESA-N
M.W :	260.33	Pubchem ID :	10083961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.49
TPSA :	67.87 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.05 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.315 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	8.1 mg/ml ; 0.0311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.52

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:

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