(S)-3-Amino-6-((tert-butoxycarbonyl)amino)hexanoic acid

Introduction

CAS No. :	1956436-56-8	MDL No. :	MFCD30180241
Formula :	C11H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLDUAIKSZTULGY-QMMMGPOBSA-N
M.W :	246.30	Pubchem ID :	121225740
Synonyms :		Chemical Name :	(S)-3-Amino-6-((tert-butoxycarbonyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.98
TPSA :	101.65 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	-2.01
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.49
Solubility :	767.0 mg/ml ; 3.11 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	619.0 mg/ml ; 2.51 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	7.44 mg/ml ; 0.0302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.79

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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