(S)-2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acid

Introduction

CAS No. :	119434-75-2	MDL No. :	MFCD00079682
Formula :	C11H16N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RVXBTZJECMMZSB-QMMMGPOBSA-N
M.W :	272.32	Pubchem ID :	2734486
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.01
TPSA :	116.76 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.47 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.062 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	2.3 mg/ml ; 0.00845 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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