(2R,4S)-4-((tert-Butoxycarbonyl)amino)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	1279030-48-6	MDL No. :	MFCD09954296
Formula :	C10H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLTYSXLMVYGBJO-NKWVEPMBSA-N
M.W :	230.26	Pubchem ID :	45072470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.07
TPSA :	87.66 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) :	-9.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.29
Solubility :	450.0 mg/ml ; 1.95 mol/l
Class :	Highly soluble
Log S (Ali) :	0.63
Solubility :	986.0 mg/ml ; 4.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	28.1 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	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