(S)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Introduction

CAS No. :	19391-35-6	MDL No. :	MFCD00190840
Formula :	C21H25NO5	Boiling Point :	-
Linear Structure Formula :	(CH3)3CCOONHCHCH2C6H4OHCOOCH2C6H5	InChI Key :	HZDNRJRGRZEVCM-SFHVURJKSA-N
M.W :	371.43	Pubchem ID :	7019055
Synonyms :		Chemical Name :	(S)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.17
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0178 mg/ml ; 0.000048 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00128 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000612 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.43

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