Propan-2-amine (S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoate

Introduction

CAS No. :	1621085-33-3	MDL No. :
Formula :	C17H28N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DSPXYSGFRRGQSJ-RFVHGSKJSA-N
M.W :	324.42	Pubchem ID :	123134797
Synonyms :		Chemical Name :	Propan-2-amine (S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.29
TPSA :	101.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	3.55 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	1.59 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.215 mg/ml ; 0.000664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.28

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

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