(S)-3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid

Introduction

CAS No. :	103365-47-5	MDL No. :	MFCD01860892
Formula :	C14H19NO4	Boiling Point :	-
Linear Structure Formula :	OC6H5C3H4NC5H9O2HO	InChI Key :	-
M.W :	265.31	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.34
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.856 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.178 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.176 mg/ml ; 0.000664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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:

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