(S)-3-((tert-Butoxycarbonyl)amino)hex-5-enoic acid

Introduction

CAS No. :	270263-03-1	MDL No. :	MFCD01861087
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFHPQLCVYMBPRF-QMMMGPOBSA-N
M.W :	229.27	Pubchem ID :	2761691
Synonyms :		Chemical Name :	(S)-3-((tert-Butoxycarbonyl)amino)hex-5-enoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.8
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.16 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.8
Solubility :	0.364 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	6.97 mg/ml ; 0.0304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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