(S)-2-((S)-2-((tert-Butoxycarbonyl)amino)-3-methylbutanamido)propanoic acid

Introduction

CAS No. :	70396-18-8	MDL No. :	MFCD22381612
Formula :	C13H24N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHBCSPANXVQYCP-IUCAKERBSA-N
M.W :	288.34	Pubchem ID :	14657712
Synonyms :	Boc-Val-Ala-OH	Chemical Name :	(S)-2-((S)-2-((tert-Butoxycarbonyl)amino)-3-methylbutanamido)propanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.89
TPSA :	104.73 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	7.23 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.596 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	8.95 mg/ml ; 0.031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P261-P301+P312-P302+P352-P304+P340	UN#:	N/A
Hazard Statements:	H302-H315-H335-H319	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