2-((tert-Butoxycarbonyl)amino)-4-methylpent-4-enoic acid

Introduction

CAS No. :	156047-41-5	MDL No. :	MFCD09264370
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHWOMLAFEJVSSA-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	4712492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.8
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.31 mg/ml ; 0.00573 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0699 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	7.25 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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