(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid

Introduction

CAS No. :	142186-36-5	MDL No. :	MFCD01320862
Formula :	C13H16FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEQBOUSLFRLKKX-JTQLQIEISA-N
M.W :	269.27	Pubchem ID :	2734497
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-fluorophenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.49
TPSA :	75.63 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.418 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0764 mg/ml ; 0.000284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.239 mg/ml ; 0.000889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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:

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