(S)-5-Amino-2-(((benzyloxy)carbonyl)amino)pentanoic acid

Introduction

CAS No. :	2640-58-6	MDL No. :	MFCD00038200
Formula :	C13H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYGRWJVRLNJIMR-NSHDSACASA-N
M.W :	266.29	Pubchem ID :	7010490
Synonyms :		Chemical Name :	(S)-5-Amino-2-(((benzyloxy)carbonyl)amino)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.2
TPSA :	101.65 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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	159.0 mg/ml ; 0.598 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	171.0 mg/ml ; 0.643 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.401 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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