S-(Acetamidomethyl)-N-(tert-butoxycarbonyl)-L-cysteine

Introduction

CAS No. :	19746-37-3	MDL No. :	MFCD00038252
Formula :	C11H20N2O5S	Boiling Point :	-
Linear Structure Formula :	CO2HCH(CH2SCH2NHCOCH3)NHCO2C(CH3)3	InChI Key :	HLCTYBOTPCIHTG-QMMMGPOBSA-N
M.W :	292.35	Pubchem ID :	88223
Synonyms :		Chemical Name :	S-(Acetamidomethyl)-N-(tert-butoxycarbonyl)-L-cysteine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.87
TPSA :	130.03 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	12.1 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (Ali) :	-2.93
Solubility :	0.347 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	8.15 mg/ml ; 0.0279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

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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