(2S,3R)-2-((tert-Butoxycarbonyl)amino)-3-hydroxybutanoic acid

Introduction

CAS No. :	2592-18-9	MDL No. :	MFCD00065946
Formula :	C9H17NO5	Boiling Point :	-
Linear Structure Formula :	C5H9O2NHCH(C2H5O)COOH	InChI Key :	LLHOYOCAAURYRL-RITPCOANSA-N
M.W :	219.24	Pubchem ID :	2724766
Synonyms :	Boc-Thr-OH	Chemical Name :	(2S,3R)-2-((tert-Butoxycarbonyl)amino)-3-hydroxybutanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.82
TPSA :	95.86 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	22.0 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.85 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	166.0 mg/ml ; 0.755 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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