(R)-2-((Methoxycarbonyl)amino)-3-methylbutanoic acid

Introduction

CAS No. :	171567-86-5	MDL No. :	MFCD21234526
Formula :	C7H13NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CEFVHPDFGLDQKU-RXMQYKEDSA-N
M.W :	175.18	Pubchem ID :	28377962
Synonyms :		Chemical Name :	(R)-2-((Methoxycarbonyl)amino)-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.01
TPSA :	75.63 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	12.0 mg/ml ; 0.0687 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.48 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	98.5 mg/ml ; 0.562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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