(S)-tert-Butyl 3-amino-2-(((benzyloxy)carbonyl)amino)propanoate

Introduction

CAS No. :	77215-55-5	MDL No. :	MFCD09991588
Formula :	C15H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUTOOFAUODQZRP-LBPRGKRZSA-N
M.W :	294.35	Pubchem ID :	10803731
Synonyms :		Chemical Name :	(S)-tert-Butyl 3-amino-2-(((benzyloxy)carbonyl)amino)propanoate

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 :	78.37
TPSA :	90.65 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.9 mg/ml ; 0.00646 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.331 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0871 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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:

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