(S)-tert-Butyl (2-amino-2-phenylethyl)carbamate

Introduction

CAS No. :	943322-87-0	MDL No. :	MFCD07374339
Formula :	C13H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLUUDOMFHPDBIR-LLVKDONJSA-N
M.W :	236.31	Pubchem ID :	40638945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.47
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.76 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.783 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0838 mg/ml ; 0.000355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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