(S)-Methyl 3-amino-2-((tert-butoxycarbonyl)amino)propanoate hydrochloride

Introduction

CAS No. :	181228-33-1	MDL No. :	MFCD04973085
Formula :	C9H19ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKRXWXBVGWAKNK-RGMNGODLSA-N
M.W :	254.71	Pubchem ID :	71607207
Synonyms :		Chemical Name :	(S)-Methyl 3-amino-2-((tert-butoxycarbonyl)amino)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.85
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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	9.47 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	1.49 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	24.9 mg/ml ; 0.0977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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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