(S)-4-(((Benzyloxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid

Introduction

CAS No. :	5672-83-3	MDL No. :	MFCD00083278
Formula :	C14H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGMCTGARFXPQML-NSHDSACASA-N
M.W :	295.29	Pubchem ID :	2733408
Synonyms :	N-Benzyloxycarbonyl-L-glutamic acid 1-methyl ester	Chemical Name :	(S)-4-(((Benzyloxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.59
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.89 mg/ml ; 0.00978 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.303 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.424 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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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