tert-Butyl (2S,3S)-2-amino-3-methylpentanoate hydrochloride

Introduction

CAS No. :	69320-89-4	MDL No. :	MFCD00058015
Formula :	C10H22ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFRYMHOZFAPYPJ-WSZWBAFRSA-N
M.W :	223.74	Pubchem ID :	11687228
Synonyms :	H-Ile-OtBu.HCl	Chemical Name :	tert-Butyl (2S,3S)-2-amino-3-methylpentanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.18
TPSA :	52.32 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.556 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0772 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.48 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine