(R)-2-((tert-Butoxycarbonyl)amino)propanoic acid hydrate

Introduction

CAS No. :	75638-15-2	MDL No. :	MFCD26383924
Formula :	C8H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIJLMTUFLBSNOT-NUBCRITNSA-N
M.W :	207.22	Pubchem ID :	18607318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.9
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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	17.3 mg/ml ; 0.0835 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	3.28 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	47.1 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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