3-((tert-Butoxycarbonyl)(methyl)amino)propanoic acid

Introduction

CAS No. :	124072-61-3	MDL No. :	MFCD03490508
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBIFRGBXCKOUBW-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	2760952
Synonyms :		Chemical Name :	3-((tert-Butoxycarbonyl)(methyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.76
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	16.6 mg/ml ; 0.0816 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	5.25 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	41.3 mg/ml ; 0.203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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