(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid

Introduction

CAS No. :	22839-47-0	MDL No. :
Formula :	C14H18N2O5	Boiling Point :	-
Linear Structure Formula :	CH3OOCCH(CH2C6H5)NHCOCH(CH2COOH)NH2	InChI Key :	IAOZJIPTCAWIRG-QWRGUYRKSA-N
M.W :	294.30	Pubchem ID :	134601
Synonyms :	SC-18862;L-Aspartyl-L-Phenylalanine methyl ester;Aspartam.;Asp-phe-ome;Asp-Phe methyl ester;Nutrasweet	Chemical Name :	(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.82
TPSA :	118.72 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) :	-10.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-2.74
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.44
Solubility :	818.0 mg/ml ; 2.78 mol/l
Class :	Highly soluble
Log S (Ali) :	0.8
Solubility :	1850.0 mg/ml ; 6.29 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.2 mg/ml ; 0.00409 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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