Boc-D-Asn-OH

Introduction

CAS No. :	75647-01-7	MDL No. :	MFCD00065558
Formula :	C9H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYYSQDHBALBGHX-RXMQYKEDSA-N
M.W :	232.23	Pubchem ID :	1623168
Synonyms :	(R)-4-Amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.57
TPSA :	118.72 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	83.1 mg/ml ; 0.358 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	8.59 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	129.0 mg/ml ; 0.555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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

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