(R)-2-((tert-Butoxycarbonyl)amino)-3-methoxypropanoic acid

Introduction

CAS No. :	86123-95-7	MDL No. :	MFCD08063987
Formula :	C9H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFGMSGRWQUMJIR-ZCFIWIBFSA-N
M.W :	219.24	Pubchem ID :	27281801
Synonyms :		Chemical Name :	(R)-2-((tert-Butoxycarbonyl)amino)-3-methoxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.75
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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	22.1 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.82 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	35.2 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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