(S)-2-(((Benzyloxy)carbonyl)amino)-5-((tert-butoxycarbonyl)amino)pentanoic acid

Introduction

CAS No. :	7733-29-1	MDL No. :	MFCD00038268
Formula :	C18H26N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	366.41	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-5-((tert-butoxycarbonyl)amino)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.05
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.372 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.0109 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0305 mg/ml ; 0.0000832 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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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