(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-methylbutanoate

Introduction

CAS No. :	58561-04-9	MDL No. :	MFCD00672510
Formula :	C11H21NO4	Boiling Point :	-
Linear Structure Formula :	C5H9O2NHCH(CO2CH3)C3H7	InChI Key :	XCJLIYKAMLUDGN-QMMMGPOBSA-N
M.W :	231.29	Pubchem ID :	11031717
Synonyms :		Chemical Name :	(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-methylbutanoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.79
TPSA :	64.63 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.42 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.142 mg/ml ; 0.000614 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.78 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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