(S)-2-(((Benzyloxy)carbonyl)amino)-3-(tert-butoxy)propanoic acid

Introduction

CAS No. :	1676-75-1	MDL No. :	MFCD00038275
Formula :	C15H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	295.33	Pubchem ID :	-
Synonyms :	Z-Ser-OtBu	Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-3-(tert-butoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.23
TPSA :	84.86 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.966 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.146 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.144 mg/ml ; 0.000488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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