3-((tert-Butoxycarbonyl)amino)-2-hydroxypropanoic acid

Introduction

CAS No. :	218916-64-4	MDL No. :	MFCD08275906
Formula :	C8H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJCAYTVAYSGVLA-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	12959850
Synonyms :		Chemical Name :	3-((tert-Butoxycarbonyl)amino)-2-hydroxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	48.02
TPSA :	95.86 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	47.6 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	7.64 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	167.0 mg/ml ; 0.813 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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