Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate

Introduction

CAS No. :	124605-42-1	MDL No. :	MFCD09037385
Formula :	C15H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCALQERIBRYGOK-NWDGAFQWSA-N
M.W :	295.33	Pubchem ID :	11140973
Synonyms :

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 :	76.82
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.06 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.22 mg/ml ; 0.000744 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.341 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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