(S)-Methyl 2-(((benzyloxy)carbonyl)amino)-3-(tert-butoxy)propanoate

Introduction

CAS No. :	1872-59-9	MDL No. :	MFCD00191072
Formula :	C16H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMAXPCYVVRYQNO-ZDUSSCGKSA-N
M.W :	309.36	Pubchem ID :	14629315
Synonyms :		Chemical Name :	(S)-Methyl 2-(((benzyloxy)carbonyl)amino)-3-(tert-butoxy)propanoate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.55
TPSA :	73.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.611 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.119 mg/ml ; 0.000383 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0304 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

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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