H-Tyr-OtBu

Introduction

CAS No. :	16874-12-7	MDL No. :	MFCD00042644
Formula :	C13H19NO3	Boiling Point :	-
Linear Structure Formula :	HOC6H4CH2CHNH2COOC(CH3)3	InChI Key :	DIGHFXIWRPMGSA-NSHDSACASA-N
M.W :	237.29	Pubchem ID :	6950582
Synonyms :	(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester;tert-Butyl (S)-2-amino-3-(4-hydroxyphenyl)propanoate;tert-Butyl L-tyrosinate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.3
TPSA :	72.55 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.15 mg/ml ; 0.00907 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.961 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.357 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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