(S)-tert-Butyl 3-amino-2-((tert-butoxycarbonyl)amino)propanoate

Introduction

CAS No. :	77215-54-4	MDL No. :	MFCD09263390
Formula :	C12H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLMUCDWKBWSQKO-QMMMGPOBSA-N
M.W :	260.33	Pubchem ID :	11299946
Synonyms :		Chemical Name :	(S)-tert-Butyl 3-amino-2-((tert-butoxycarbonyl)amino)propanoate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.34
TPSA :	90.65 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	8.01 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.99 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	3.86 mg/ml ; 0.0148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

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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