(S)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid

Introduction

CAS No. :	79777-82-5	MDL No. :	MFCD00237540
Formula :	C12H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUQVQDMFCAGQQB-QMMMGPOBSA-N
M.W :	245.32	Pubchem ID :	2755926
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.82
TPSA :	75.63 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.672 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0324 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	3.27 mg/ml ; 0.0133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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