tert-Butyl (S)-2-amino-5-(((benzyloxy)carbonyl)amino)pentanoate hydrochloride

Introduction

CAS No. :	161234-80-6	MDL No. :	MFCD00237209
Formula :	C17H27ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJKHOAVMQNAYLC-UQKRIMTDSA-N
M.W :	358.86	Pubchem ID :	56777360
Synonyms :		Chemical Name :	tert-Butyl (S)-2-amino-5-(((benzyloxy)carbonyl)amino)pentanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.95
TPSA :	90.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.149 mg/ml ; 0.000415 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.0109 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.017 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

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