3-Amino-4-methylpentanoic acid

Introduction

CAS No. :	5699-54-7	MDL No. :	MFCD00800505
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHCH(NH2)CH2COOH	InChI Key :	-
M.W :	131.17	Pubchem ID :	-
Synonyms :	beta-Leucine;DL-Homovaline;beta-Aminoisocaproic acid;DL-beta-leucine	Chemical Name :	3-Amino-4-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.44
TPSA :	63.32 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) :	-8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-2.1
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.87
Solubility :	967.0 mg/ml ; 7.37 mol/l
Class :	Highly soluble
Log S (Ali) :	1.3
Solubility :	2610.0 mg/ml ; 19.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	96.1 mg/ml ; 0.733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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