H-Asp(OtBu)-OH

Introduction

CAS No. :	3057-74-7	MDL No. :	MFCD00038577
Formula :	C8H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXWMFBYWXMXRPD-YFKPBYRVSA-N
M.W :	189.21	Pubchem ID :	7010570
Synonyms :	L-Aspartic acid 4-tert-butyl ester;L-Aspartic acid β-tert-butyl ester;β-tert-Butyl L-aspartate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.37
TPSA :	89.62 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) :	-8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-1.45
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-2.11
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.23
Solubility :	322.0 mg/ml ; 1.7 mol/l
Class :	Highly soluble
Log S (Ali) :	0.07
Solubility :	223.0 mg/ml ; 1.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	106.0 mg/ml ; 0.562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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