(S)-2-((tert-Butoxycarbonyl)amino)-3-hydroxy-2-methylpropanoic acid

Introduction

CAS No. :	84311-19-3	MDL No. :	MFCD02682593
Formula :	C9H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWRXDSRYWWYTPD-VIFPVBQESA-N
M.W :	219.24	Pubchem ID :	12991620
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-3-hydroxy-2-methylpropanoic 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 :	52.86
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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	31.6 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	5.18 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	72.8 mg/ml ; 0.332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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