(S)-2-(Ethoxycarbonylamino)-2-phenylacetic acid

Introduction

CAS No. :	60729-80-8	MDL No. :	MFCD15478886
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBYBUHMCHHFGHS-VIFPVBQESA-N
M.W :	223.23	Pubchem ID :	10977067
Synonyms :		Chemical Name :	(S)-2-(Ethoxycarbonylamino)-2-phenylacetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.88
TPSA :	75.63 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.72 mg/ml ; 0.0077 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.354 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.974 mg/ml ; 0.00437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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