(S)-2-((tert-Butoxycarbonyl)amino)-5-guanidinopentanoic acid

Introduction

CAS No. :	13726-76-6	MDL No. :	MFCD00042632
Formula :	C11H22N4O4	Boiling Point :	No data available
Linear Structure Formula :	H2NC(NH)2(CH2)3CH(NHC(O)OC4H9)COOH	InChI Key :	HSQIYOPBCOPMSS-ZETCQYMHSA-N
M.W :	274.32	Pubchem ID :	114667
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-5-guanidinopentanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	70.38
TPSA :	137.53 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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	115.0 mg/ml ; 0.42 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	6.75 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	15.3 mg/ml ; 0.0557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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