(S)-2-((S)-2-Amino-3-methylbutanamido)pentanedioic acid

Introduction

CAS No. :	3062-07-5	MDL No. :	MFCD00037298
Formula :	C10H18N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPJONISHZRADBH-XPUUQOCRSA-N
M.W :	246.26	Pubchem ID :	7009623
Synonyms :		Chemical Name :	(S)-2-((S)-2-Amino-3-methylbutanamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	59.44
TPSA :	129.72 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) :	-10.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-3.9
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	-0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.62
Solubility :	10200.0 mg/ml ; 41.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.77
Solubility :	14600.0 mg/ml ; 59.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.01
Solubility :	243.0 mg/ml ; 0.989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.75

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine