(R)-2-(4-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid

Introduction

CAS No. :	1228570-47-5	MDL No. :	MFCD07371736
Formula :	C13H16BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFPMULXPVQWEJG-SNVBAGLBSA-N
M.W :	330.17	Pubchem ID :	40425271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.24
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0913 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0229 mg/ml ; 0.0000693 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0837 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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