Boc-Abu-OH

Introduction

CAS No. :	34306-42-8	MDL No. :	MFCD00037267
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNFVIPIQXAIUAY-LURJTMIESA-N
M.W :	203.24	Pubchem ID :	2755934
Synonyms :	Boc-L-2-aminobutanoic acid;Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)-;(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid;(2S)-2-(tert-Butoxycarbonylamino)butanoic acid;Butyric acid, 2-(carboxyamino)-, N-tert-butyl ester, L- (8CI)

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 :	2.0
Molar Refractivity :	51.66
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.9 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-2.64
Solubility :	0.461 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	18.1 mg/ml ; 0.0889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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