(2S)-2-(2-Aminoacetamido)-3-methylbutanoic acid

Introduction

CAS No. :	1963-21-9	MDL No. :	MFCD00066046
Formula :	C7H14N2O3	Boiling Point :	-
Linear Structure Formula :	H3NCH2CONH(CH3)2CHCHCOO	InChI Key :	STKYPAFSDFAEPH-LURJTMIESA-N
M.W :	174.20	Pubchem ID :	2724807
Synonyms :	H-Gly-Val-OH	Chemical Name :	(2S)-2-(2-Aminoacetamido)-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.24
TPSA :	92.42 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) :	-9.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-2.69
Log Po/w (WLOGP) :	-0.83
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.1
Solubility :	2220.0 mg/ml ; 12.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.3
Solubility :	3470.0 mg/ml ; 19.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	118.0 mg/ml ; 0.679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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