(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoic acid

Introduction

CAS No. :	159990-12-2	MDL No. :	MFCD03427900
Formula :	C15H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPAAZWPTEYZZIW-LBPRGKRZSA-N
M.W :	295.33	Pubchem ID :	1939767
Synonyms :		Chemical Name :	(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.83
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.794 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.136 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.15 mg/ml ; 0.000507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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:

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